SARS-CoV-2 main protease (Mpro)

Introduction

DIALS processing may be performed by either running the individual tools (spot finding, indexing, refinement, integration, symmetry, scaling, exporting to MTZ) or you can run xia2 pipeline=dials, which makes informed choices for you at each stage. In this tutorial we will run through each of the steps in turn, checking the output as we go. We will also enforce the correct lattice symmetry.

Tutorial data

The following example uses raw diffraction data for SARS-CoV-2 main protease in complex with PCM-0102340 collected as part of an XChem crystallographic fragment screening campaign on beamline I04-1 at Diamond Light Source (ID: mpro-x0692 / PDB: 5REL). Images are available for download from https://doi.org/10.5281/zenodo.3730940.

Hint

The data can be found under the directory /dls/i04/data/2020/mx27124-1/Mpro-x0692 on the Diamond computer system. Make a new directory under /dls/i04/data/2020/mx27124-1/processing in which to run processing commands

The data is otherwise available for download from mpro_x0692.

Import

The first stage of step-by-step DIALS processing is to import the data - all that happens here is that metadata are read for all the images, and a file describing their contents (imported.expt) is written:

dials.import /dls/science/groups/scisoft/DIALS/dials_data/mpro_x0692/Mpro-x0692_1_0*.cbf

The output just describes what the software understands of the images it was passed, in this case one sequence of data containing 400 images:

DIALS 3.dev.832-g6a7ada41e
The following parameters have been modified:

input {
  experiments = <image files>
}

--------------------------------------------------------------------------------
  format: <class 'dxtbx.format.FormatCBFMiniPilatus.FormatCBFMiniPilatus'>
  num images: 400
  sequences:
    still:    0
    sweep:    1
  num stills: 0
--------------------------------------------------------------------------------
Writing experiments to imported.expt

Now is a good point to take a first look at the data using the dials.image_viewer, both to check that the data is sensible and to anticipate any problems in processing:

dials.image_viewer imported.expt

You will be presented with the main image viewer screen:

https://dials.github.io/images/mpro_x0692/image_viewer.png

Play with the brightness slider (①) a little until you can clearly see the spots on the first image (something in the range 10-20 should make the spots obvious). You can also change the colour scheme (sometimes spots can be easier to identify in ‘inverted’ mode) , toggle various information markers like beam center, and try different configurations for the spot finding (②).

Find Spots

The first “real” task in any processing using DIALS is the spot finding. Since this is looking for spots on every image in the dataset, this process can take some time, so DIALS will use multiple processors by default to speed this up. Here we have limited it to 4, but feel free to omit this to let DIALS make the choice:

dials.find_spots imported.expt nproc=4

Show/Hide Log

  1DIALS 3.dev.832-g6a7ada41e
  2The following parameters have been modified:
  3
  4spotfinder {
  5  mp {
  6    nproc = 4
  7  }
  8}
  9input {
 10  experiments = imported.expt
 11}
 12
 13Setting spotfinder.filter.min_spot_size=3
 14Configuring spot finder from input parameters
 15--------------------------------------------------------------------------------
 16Finding strong spots in imageset 0
 17--------------------------------------------------------------------------------
 18
 19Finding spots in image 1 to 400...
 20Setting chunksize=20
 21Extracting strong pixels from images
 22 Using multiprocessing with 4 parallel job(s)
 23
 24Found 1424 strong pixels on image 1
 25Found 1578 strong pixels on image 2
 26Found 1555 strong pixels on image 3
 27Found 1634 strong pixels on image 4
 28Found 1507 strong pixels on image 5
 29Found 1590 strong pixels on image 6
 30Found 1533 strong pixels on image 7
 31Found 1773 strong pixels on image 8
 32Found 1920 strong pixels on image 9
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 35Found 1923 strong pixels on image 12
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100Found 2145 strong pixels on image 77
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287Found 878 strong pixels on image 264
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293Found 934 strong pixels on image 270
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299Found 846 strong pixels on image 276
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310Found 1034 strong pixels on image 287
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314Found 1010 strong pixels on image 291
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316Found 897 strong pixels on image 293
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318Found 963 strong pixels on image 295
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328Found 1056 strong pixels on image 305
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335Found 1140 strong pixels on image 312
336Found 943 strong pixels on image 313
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351Found 1204 strong pixels on image 328
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353Found 1384 strong pixels on image 330
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358Found 1666 strong pixels on image 335
359Found 1477 strong pixels on image 336
360Found 1477 strong pixels on image 337
361Found 1308 strong pixels on image 338
362Found 1207 strong pixels on image 339
363Found 1447 strong pixels on image 340
364Found 1360 strong pixels on image 341
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366Found 1440 strong pixels on image 343
367Found 1392 strong pixels on image 344
368Found 1576 strong pixels on image 345
369Found 1616 strong pixels on image 346
370Found 1419 strong pixels on image 347
371Found 1412 strong pixels on image 348
372Found 1503 strong pixels on image 349
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374Found 1493 strong pixels on image 351
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376Found 1625 strong pixels on image 353
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379Found 1430 strong pixels on image 356
380Found 1379 strong pixels on image 357
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383Found 1598 strong pixels on image 360
384Found 1668 strong pixels on image 361
385Found 1662 strong pixels on image 362
386Found 1848 strong pixels on image 363
387Found 1833 strong pixels on image 364
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389Found 1648 strong pixels on image 366
390Found 1837 strong pixels on image 367
391Found 2029 strong pixels on image 368
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394Found 1741 strong pixels on image 371
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398Found 1773 strong pixels on image 375
399Found 1563 strong pixels on image 376
400Found 1705 strong pixels on image 377
401Found 1586 strong pixels on image 378
402Found 1883 strong pixels on image 379
403Found 1955 strong pixels on image 380
404Found 1720 strong pixels on image 381
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406Found 1667 strong pixels on image 383
407Found 1731 strong pixels on image 384
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409Found 1661 strong pixels on image 386
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411Found 1630 strong pixels on image 388
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413Found 1464 strong pixels on image 390
414Found 1562 strong pixels on image 391
415Found 1651 strong pixels on image 392
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417Found 1514 strong pixels on image 394
418Found 1399 strong pixels on image 395
419Found 1507 strong pixels on image 396
420Found 1421 strong pixels on image 397
421Found 1309 strong pixels on image 398
422Found 1252 strong pixels on image 399
423Found 1287 strong pixels on image 400
424
425Extracted 30376 spots
426Removed 7811 spots with size < 3 pixels
427Removed 3 spots with size > 1000 pixels
428Calculated 22562 spot centroids
429Calculated 22562 spot intensities
430Filtered 21740 of 22562 spots by peak-centroid distance
431
432Histogram of per-image spot count for imageset 0:
43321740 spots found on 400 images (max 491 / bin)
434**                                                          
435*******           * *  * ****    *                          
436*********      ** ******************* *                     
437********* *  * ***************************** *              
438****************************************************       *
439************************************************************
440************************************************************
441************************************************************
442************************************************************
443************************************************************
4441                         image                          400
445
446--------------------------------------------------------------------------------
447Saved 21740 reflections to strong.refl

Once this has completed, a new reflection filestrong.refl’ is written, containing a record of every spot found. Having found strong spots open the image viewer again, but giving it the newly found reflection list:

dials.image_viewer imported.expt strong.refl

Adjust the brightness so that you can see the spots, then zoom in so that you can see the clustered individual pixels of a single spot. Pixels determined to be part of a spot’s peak are marked with green dots. The blue outline shows the three-dimensional shoebox - the extents over detector x, y and image number z of a all peak pixels in a single spot. The single highest value pixel for any spot is marked with a pink circle, and the centre of mass is marked with a red cross.

The spot centre-of-mass is usually close to the peak pixel, but slightly offset as the algorithm allows calculation of the spot centre at a better precision than the pixel size and image angular ‘width’.

https://dials.github.io/images/mpro_x0692/image_viewer_spot.png

The default parameters for spot finding usually do a good job for Pilatus images, such as these. However they may not be optimal for data from other detector types, such as CCDs or image plates. Issues with incorrectly set gain might, for example, lead to background noise being extracted as spots. You can use the image mode buttons (③) to preview how the parameters affect the spot finding algorithm. The final image, ‘threshold’ is the one on which spots were found, so ensuring this produces peaks at real diffraction spot positions will give the best chance of success.

Another very powerful tool for investigating problems with strong spot positions is dials.reciprocal_lattice_viewer. This displays the strong spots in 3D, after mapping them from their detector positions to reciprocal space. In a favourable case you should be able to see the crystal’s reciprocal lattice by eye in the strong spot positions. Some practice may be needed in rotating the lattice to an orientation that shows off the periodicity in reciprocal lattice positions:

dials.reciprocal_lattice_viewer imported.expt strong.refl
https://dials.github.io/images/mpro_x0692/reciprocal_lattice_strong.png

Although the reciprocal spacing is visible, in this data, there are clearly some systematic distortions. These will be solved in the indexing.

Indexing

The next step will be indexing of the strong spots by dials.index, which by default uses a 3D FFT algorithm (although the 1D FFT algorithm can be selected, using the parameter indexing.method=fft1d). We pass in all the strong spots found in the dataset:

dials.index imported.expt strong.refl

If known, the space group and unit cell can be provided at this stage using the space_group and unit_cell parameters, and will be used to constrain the lattice during refinement, but otherwise indexing and refinement will be carried out in the primitive lattice using space group P1.

Show/Hide Log

  1DIALS 3.dev.832-g6a7ada41e
  2The following parameters have been modified:
  3
  4input {
  5  experiments = imported.expt
  6  reflections = strong.refl
  7}
  8
  9Found max_cell: 73.7 Angstrom
 10Setting d_min: 1.56
 11FFT gridding: (256,256,256)
 12Number of centroids used: 20836
 13Candidate solutions:
 14+------------------------------------+----------+----------------+------------+-------------+-------------------+-----------+-----------------+-----------------+
 15| unit_cell                          |   volume |   volume score |   #indexed |   % indexed |   % indexed score |   rmsd_xy |   rmsd_xy score |   overall score |
 16|------------------------------------+----------+----------------+------------+-------------+-------------------+-----------+-----------------+-----------------|
 17| 44.74 53.39 62.63 115.1 102.0 90.2 |   131784 |           0.01 |      21005 |          97 |              0    |      0.13 |            0    |            0.01 |
 18| 44.60 53.25 62.49 115.1 101.8 90.2 |   130920 |           0    |      20874 |          96 |              0.01 |      0.13 |            0.01 |            0.02 |
 19| 44.60 53.25 62.58 115.0 101.7 90.2 |   131244 |           0.01 |      20815 |          96 |              0.01 |      0.13 |            0.01 |            0.03 |
 20| 44.60 53.25 62.49 115.0 101.8 90.2 |   130947 |           0    |      20903 |          96 |              0.01 |      0.14 |            0.03 |            0.04 |
 21| 44.54 53.34 62.54 115.1 101.8 90.2 |   130988 |           0    |      20817 |          96 |              0.01 |      0.14 |            0.04 |            0.06 |
 22| 44.60 53.25 62.71 115.1 101.8 90.2 |   131302 |           0.01 |      20905 |          96 |              0.01 |      0.14 |            0.05 |            0.06 |
 23| 44.60 53.41 62.49 115.1 101.8 90.1 |   131333 |           0.01 |      20942 |          96 |              0.01 |      0.14 |            0.05 |            0.06 |
 24| 44.69 53.41 62.58 64.8 78.1 89.9   |   131615 |           0.01 |      20979 |          97 |              0    |      0.14 |            0.07 |            0.08 |
 25| 44.74 53.40 62.62 115.1 102.0 90.1 |   131757 |           0.01 |      20988 |          97 |              0    |      0.14 |            0.07 |            0.08 |
 26| 44.64 53.41 62.55 64.8 78.1 89.9   |   131478 |           0.01 |      20971 |          96 |              0    |      0.14 |            0.07 |            0.08 |
 27| 44.66 53.34 62.71 64.9 78.1 90.0   |   131699 |           0.01 |      20934 |          96 |              0.01 |      0.14 |            0.07 |            0.09 |
 28| 44.60 53.17 62.49 115.0 101.8 90.2 |   130748 |           0    |      20887 |          96 |              0.01 |      0.14 |            0.09 |            0.1  |
 29| 44.60 53.43 62.53 115.0 101.7 90.2 |   131505 |           0.01 |      20977 |          96 |              0    |      0.14 |            0.09 |            0.1  |
 30| 44.60 53.29 62.49 114.9 101.8 90.2 |   131181 |           0    |      20949 |          96 |              0.01 |      0.14 |            0.1  |            0.11 |
 31| 44.60 53.41 62.68 115.1 101.8 90.1 |   131653 |           0.01 |      20929 |          96 |              0.01 |      0.14 |            0.1  |            0.12 |
 32| 44.61 53.34 62.45 115.1 101.7 90.1 |   131143 |           0    |      20978 |          96 |              0    |      0.14 |            0.11 |            0.12 |
 33| 44.60 53.25 62.47 115.1 101.8 90.2 |   130878 |           0    |      20942 |          96 |              0.01 |      0.14 |            0.12 |            0.13 |
 34| 44.60 53.40 62.62 64.9 78.1 89.9   |   131446 |           0.01 |      21005 |          97 |              0    |      0.14 |            0.12 |            0.13 |
 35| 44.69 53.41 62.71 64.9 78.1 89.9   |   131949 |           0.01 |      20942 |          96 |              0.01 |      0.14 |            0.11 |            0.13 |
 36| 44.74 53.41 62.71 64.9 77.9 89.9   |   132001 |           0.01 |      20924 |          96 |              0.01 |      0.14 |            0.12 |            0.14 |
 37| 44.60 53.41 62.57 115.2 101.9 90.1 |   131286 |           0.01 |      20982 |          97 |              0    |      0.15 |            0.13 |            0.14 |
 38| 44.58 53.29 62.53 65.0 78.2 90.0   |   131102 |           0    |      20975 |          96 |              0    |      0.15 |            0.14 |            0.14 |
 39| 44.60 53.43 62.49 114.9 101.8 90.2 |   131553 |           0.01 |      20964 |          96 |              0    |      0.15 |            0.13 |            0.15 |
 40| 44.74 53.41 62.57 64.8 78.1 89.9   |   131729 |           0.01 |      20986 |          97 |              0    |      0.15 |            0.13 |            0.15 |
 41| 44.49 53.41 62.33 115.2 101.5 90.0 |   130749 |           0    |      20972 |          96 |              0    |      0.15 |            0.15 |            0.15 |
 42| 44.60 53.41 62.71 115.1 101.8 90.1 |   131689 |           0.01 |      20935 |          96 |              0.01 |      0.15 |            0.14 |            0.16 |
 43| 44.59 53.29 62.39 115.0 101.6 90.1 |   130961 |           0    |      20990 |          97 |              0    |      0.15 |            0.15 |            0.16 |
 44| 44.74 53.29 62.71 65.0 77.9 90.0   |   131849 |           0.01 |      20950 |          96 |              0.01 |      0.15 |            0.14 |            0.16 |
 45| 44.59 53.41 62.65 64.8 78.2 90.0   |   131547 |           0.01 |      20966 |          96 |              0    |      0.15 |            0.15 |            0.16 |
 46| 44.60 53.43 62.71 114.9 101.8 90.2 |   131909 |           0.01 |      20958 |          96 |              0    |      0.15 |            0.15 |            0.16 |
 47| 44.68 53.40 62.62 115.1 102.0 90.1 |   131574 |           0.01 |      20984 |          97 |              0    |      0.15 |            0.15 |            0.17 |
 48| 44.60 53.41 62.60 64.8 78.1 89.9   |   131360 |           0.01 |      21022 |          97 |              0    |      0.15 |            0.16 |            0.17 |
 49| 44.65 53.29 62.37 115.0 101.7 90.1 |   131075 |           0    |      21001 |          97 |              0    |      0.15 |            0.17 |            0.17 |
 50| 44.69 53.41 62.71 115.1 101.9 90.1 |   131936 |           0.01 |      21025 |          97 |              0    |      0.15 |            0.16 |            0.17 |
 51| 44.65 53.40 62.53 115.2 101.6 90.2 |   131503 |           0.01 |      20944 |          96 |              0.01 |      0.15 |            0.17 |            0.19 |
 52| 44.54 53.41 62.57 64.8 78.0 90.0   |   131107 |           0    |      20976 |          96 |              0    |      0.15 |            0.18 |            0.19 |
 53| 44.60 53.41 62.63 115.0 101.8 90.1 |   131689 |           0.01 |      20899 |          96 |              0.01 |      0.15 |            0.17 |            0.19 |
 54| 44.61 53.41 62.57 64.8 78.2 89.9   |   131398 |           0.01 |      20985 |          97 |              0    |      0.15 |            0.2  |            0.21 |
 55| 44.64 53.41 62.71 115.1 101.9 90.0 |   131818 |           0.01 |      20938 |          96 |              0.01 |      0.15 |            0.19 |            0.21 |
 56| 44.65 53.28 62.36 115.0 101.7 90.1 |   131032 |           0    |      21000 |          97 |              0    |      0.15 |            0.21 |            0.21 |
 57| 44.60 53.43 62.71 115.2 101.8 90.0 |   131708 |           0.01 |      20936 |          96 |              0.01 |      0.15 |            0.2  |            0.22 |
 58| 44.49 53.41 62.53 115.2 101.6 90.0 |   131069 |           0    |      20967 |          96 |              0    |      0.15 |            0.21 |            0.22 |
 59| 44.60 53.43 62.41 115.1 101.8 90.2 |   131138 |           0    |      20999 |          97 |              0    |      0.15 |            0.22 |            0.22 |
 60| 44.69 53.41 62.57 64.8 78.0 89.9   |   131546 |           0.01 |      20986 |          97 |              0    |      0.15 |            0.21 |            0.22 |
 61| 44.74 53.29 62.71 114.8 102.1 90.1 |   132052 |           0.01 |      20961 |          96 |              0    |      0.15 |            0.22 |            0.24 |
 62| 44.65 53.41 62.57 115.2 101.7 90.0 |   131547 |           0.01 |      20990 |          97 |              0    |      0.16 |            0.23 |            0.24 |
 63| 44.49 53.41 62.71 115.1 101.7 90.0 |   131474 |           0.01 |      20941 |          96 |              0.01 |      0.16 |            0.24 |            0.25 |
 64| 44.49 53.41 62.57 115.2 101.7 90.0 |   131072 |           0    |      20983 |          97 |              0    |      0.16 |            0.25 |            0.26 |
 65| 44.49 53.40 62.62 64.9 78.5 90.0   |   131363 |           0.01 |      21005 |          97 |              0    |      0.16 |            0.26 |            0.27 |
 66| 44.65 53.40 62.62 64.9 78.3 90.0   |   131706 |           0.01 |      21012 |          97 |              0    |      0.16 |            0.27 |            0.29 |
 67+------------------------------------+----------+----------------+------------+-------------+-------------------+-----------+-----------------+-----------------+
 68Using d_min_step 0.0
 69
 70Indexed crystal models:
 71model 1 (21005 reflections):
 72Crystal:
 73    Unit cell: 44.736, 53.392, 62.630, 115.139, 101.959, 90.175
 74    Space group: P 1
 75    U matrix:  {{ 0.9000, -0.4121, -0.1421},
 76                { 0.2959,  0.8170, -0.4949},
 77                { 0.3200,  0.4034,  0.8572}}
 78    B matrix:  {{ 0.0224,  0.0000,  0.0000},
 79                { 0.0001,  0.0187,  0.0000},
 80                { 0.0053,  0.0090,  0.0181}}
 81    A = UB:    {{ 0.0193, -0.0090, -0.0026},
 82                { 0.0041,  0.0108, -0.0090},
 83                { 0.0117,  0.0153,  0.0155}}
 84+------------+-------------+---------------+-------------+
 85|   Imageset |   # indexed |   # unindexed | % indexed   |
 86|------------+-------------+---------------+-------------|
 87|          0 |       21005 |           734 | 96.6%       |
 88+------------+-------------+---------------+-------------+
 89
 90################################################################################
 91Starting refinement (macro-cycle 1)
 92################################################################################
 93
 94
 95Summary statistics for 20952 observations matched to predictions:
 96+-------------------+--------+---------+---------+---------+-------+
 97|                   |    Min |      Q1 |     Med |      Q3 |   Max |
 98|-------------------+--------+---------+---------+---------+-------|
 99| Xc - Xo (mm)      | -1.703 | -0.6229 | -0.3916 | -0.1449 | 2.562 |
100| Yc - Yo (mm)      | -2.013 | -0.2842 | -0.2246 | -0.1743 | 2.016 |
101| Phic - Phio (deg) |  -7.52 | -0.1586 | 0.00306 |   0.119 | 4.551 |
102| X weights         |  224.2 |   360.3 |   383.5 |   397.1 | 405.6 |
103| Y weights         |  199.2 |     349 |   376.3 |   394.1 | 405.6 |
104| Phi weights       |  33.85 |   47.23 |   47.77 |      48 |    48 |
105+-------------------+--------+---------+---------+---------+-------+
106
107Detecting centroid outliers using the Tukey algorithm
1082347 reflections have been flagged as outliers
10918605 reflections remain in the manager
110
111Summary statistics for 18605 observations matched to predictions:
112+-------------------+---------+---------+----------+---------+--------+
113|                   |     Min |      Q1 |      Med |      Q3 |    Max |
114|-------------------+---------+---------+----------+---------+--------|
115| Xc - Xo (mm)      |  -1.684 |  -0.607 |  -0.3968 | -0.1734 | 0.9907 |
116| Yc - Yo (mm)      |  -1.068 | -0.2767 |  -0.2246 | -0.1807 | 0.5715 |
117| Phic - Phio (deg) | -0.9351 | -0.1436 | 0.001552 |  0.1063 | 0.7571 |
118| X weights         |   224.2 |   362.5 |    384.5 |   397.3 |  405.6 |
119| Y weights         |   199.2 |   353.2 |    378.6 |   394.9 |  405.6 |
120| Phi weights       |   35.84 |   47.27 |    47.76 |      48 |     48 |
121+-------------------+---------+---------+----------+---------+--------+
122
123There are 16 parameters to refine against 18605 reflections in 3 dimensions
124
125Refinement steps:
126+--------+--------+----------+----------+------------+
127|   Step |   Nref |   RMSD_X |   RMSD_Y |   RMSD_Phi |
128|        |        |     (mm) |     (mm) |      (deg) |
129|--------+--------+----------+----------+------------|
130|      0 |  18605 | 0.51841  | 0.26874  |    0.22605 |
131|      1 |  18605 | 0.1268   | 0.10007  |    0.23108 |
132|      2 |  18605 | 0.097838 | 0.098106 |    0.23331 |
133|      3 |  18605 | 0.096656 | 0.096297 |    0.23343 |
134|      4 |  18605 | 0.096506 | 0.095677 |    0.23386 |
135|      5 |  18605 | 0.096504 | 0.095601 |    0.23402 |
136|      6 |  18605 | 0.096504 | 0.095596 |    0.23403 |
137+--------+--------+----------+----------+------------+
138RMSD no longer decreasing
139
140RMSDs by experiment:
141+-------+--------+----------+----------+------------+
142|   Exp |   Nref |   RMSD_X |   RMSD_Y |     RMSD_Z |
143|    id |        |     (px) |     (px) |   (images) |
144|-------+--------+----------+----------+------------|
145|     0 |  18605 |  0.56107 |  0.55579 |    0.46806 |
146+-------+--------+----------+----------+------------+
147
148Refined crystal models:
149model 1 (21005 reflections):
150Crystal:
151    Unit cell: 44.630(5), 53.435(7), 62.738(8), 115.2234(14), 101.7872(13), 90.0002(12)
152    Space group: P 1
153    U matrix:  {{ 0.8996, -0.4114, -0.1464},
154                { 0.2938,  0.8183, -0.4940},
155                { 0.3230,  0.4014,  0.8570}}
156    B matrix:  {{ 0.0224,  0.0000,  0.0000},
157                { 0.0000,  0.0187,  0.0000},
158                { 0.0052,  0.0090,  0.0181}}
159    A = UB:    {{ 0.0194, -0.0090, -0.0026},
160                { 0.0040,  0.0108, -0.0089},
161                { 0.0117,  0.0153,  0.0155}}
162+------------+-------------+---------------+-------------+
163|   Imageset |   # indexed |   # unindexed | % indexed   |
164|------------+-------------+---------------+-------------|
165|          0 |       21005 |           735 | 96.6%       |
166+------------+-------------+---------------+-------------+
167
168Indexed crystal models:
169model 1 (21029 reflections):
170Crystal:
171    Unit cell: 44.630(5), 53.435(7), 62.738(8), 115.2234(14), 101.7872(13), 90.0002(12)
172    Space group: P 1
173    U matrix:  {{ 0.8996, -0.4114, -0.1464},
174                { 0.2938,  0.8183, -0.4940},
175                { 0.3230,  0.4014,  0.8570}}
176    B matrix:  {{ 0.0224,  0.0000,  0.0000},
177                { 0.0000,  0.0187,  0.0000},
178                { 0.0052,  0.0090,  0.0181}}
179    A = UB:    {{ 0.0194, -0.0090, -0.0026},
180                { 0.0040,  0.0108, -0.0089},
181                { 0.0117,  0.0153,  0.0155}}
182+------------+-------------+---------------+-------------+
183|   Imageset |   # indexed |   # unindexed | % indexed   |
184|------------+-------------+---------------+-------------|
185|          0 |       21163 |           577 | 97.3%       |
186+------------+-------------+---------------+-------------+
187
188################################################################################
189Starting refinement (macro-cycle 2)
190################################################################################
191
192
193Summary statistics for 20975 observations matched to predictions:
194+-------------------+---------+----------+----------+---------+--------+
195|                   |     Min |       Q1 |      Med |      Q3 |    Max |
196|-------------------+---------+----------+----------+---------+--------|
197| Xc - Xo (mm)      | -0.9265 | -0.04435 | 0.002579 | 0.05266 | 0.6455 |
198| Yc - Yo (mm)      |    -1.8 | -0.04679 | 0.003802 | 0.04913 |   2.53 |
199| Phic - Phio (deg) |  -8.051 |  -0.1087 |  0.05362 |  0.1561 |   5.29 |
200| X weights         |   224.2 |    360.3 |    383.6 |   397.1 |  405.6 |
201| Y weights         |   199.2 |    349.1 |    376.3 |   394.1 |  405.6 |
202| Phi weights       |   33.85 |    47.23 |    47.77 |      48 |     48 |
203+-------------------+---------+----------+----------+---------+--------+
204
205Detecting centroid outliers using the Tukey algorithm
2062632 reflections have been flagged as outliers
20718343 reflections remain in the manager
208
209Summary statistics for 18343 observations matched to predictions:
210+-------------------+---------+----------+----------+---------+--------+
211|                   |     Min |       Q1 |      Med |      Q3 |    Max |
212|-------------------+---------+----------+----------+---------+--------|
213| Xc - Xo (mm)      | -0.3699 | -0.03984 | 0.003241 | 0.05068 |  0.344 |
214| Yc - Yo (mm)      | -0.3939 | -0.03613 | 0.005551 | 0.04528 | 0.4172 |
215| Phic - Phio (deg) | -0.8813 | -0.08308 |  0.05629 |  0.1488 | 0.6562 |
216| X weights         |   224.2 |    364.4 |    385.5 |   397.6 |  405.6 |
217| Y weights         |   199.2 |    355.6 |      380 |   395.3 |  405.6 |
218| Phi weights       |   38.65 |    47.25 |    47.74 |      48 |     48 |
219+-------------------+---------+----------+----------+---------+--------+
220
221There are 16 parameters to refine against 18343 reflections in 3 dimensions
222
223Refinement steps:
224+--------+--------+----------+----------+------------+
225|   Step |   Nref |   RMSD_X |   RMSD_Y |   RMSD_Phi |
226|        |        |     (mm) |     (mm) |      (deg) |
227|--------+--------+----------+----------+------------|
228|      0 |  18343 | 0.080738 | 0.083417 |    0.21845 |
229|      1 |  18343 | 0.079354 | 0.082036 |    0.22074 |
230|      2 |  18343 | 0.07875  | 0.082035 |    0.2202  |
231|      3 |  18343 | 0.078446 | 0.082152 |    0.21934 |
232|      4 |  18343 | 0.078361 | 0.08228  |    0.21896 |
233|      5 |  18343 | 0.078348 | 0.082315 |    0.21889 |
234|      6 |  18343 | 0.078347 | 0.082318 |    0.21889 |
235+--------+--------+----------+----------+------------+
236RMSD no longer decreasing
237
238RMSDs by experiment:
239+-------+--------+----------+----------+------------+
240|   Exp |   Nref |   RMSD_X |   RMSD_Y |     RMSD_Z |
241|    id |        |     (px) |     (px) |   (images) |
242|-------+--------+----------+----------+------------|
243|     0 |  18343 |  0.45551 |  0.47859 |    0.43778 |
244+-------+--------+----------+----------+------------+
245
246Refined crystal models:
247model 1 (21029 reflections):
248Crystal:
249    Unit cell: 44.499(5), 53.267(6), 62.550(7), 115.2255(12), 101.7863(11), 89.9931(10)
250    Space group: P 1
251    U matrix:  {{ 0.8997, -0.4112, -0.1464},
252                { 0.2937,  0.8184, -0.4940},
253                { 0.3230,  0.4015,  0.8570}}
254    B matrix:  {{ 0.0225,  0.0000,  0.0000},
255                {-0.0000,  0.0188,  0.0000},
256                { 0.0052,  0.0091,  0.0181}}
257    A = UB:    {{ 0.0195, -0.0090, -0.0027},
258                { 0.0040,  0.0109, -0.0090},
259                { 0.0117,  0.0153,  0.0155}}
260+------------+-------------+---------------+-------------+
261|   Imageset |   # indexed |   # unindexed | % indexed   |
262|------------+-------------+---------------+-------------|
263|          0 |       21029 |           710 | 96.7%       |
264+------------+-------------+---------------+-------------+
265
266Indexed crystal models:
267model 1 (21028 reflections):
268Crystal:
269    Unit cell: 44.499(5), 53.267(6), 62.550(7), 115.2255(12), 101.7863(11), 89.9931(10)
270    Space group: P 1
271    U matrix:  {{ 0.8997, -0.4112, -0.1464},
272                { 0.2937,  0.8184, -0.4940},
273                { 0.3230,  0.4015,  0.8570}}
274    B matrix:  {{ 0.0225,  0.0000,  0.0000},
275                {-0.0000,  0.0188,  0.0000},
276                { 0.0052,  0.0091,  0.0181}}
277    A = UB:    {{ 0.0195, -0.0090, -0.0027},
278                { 0.0040,  0.0109, -0.0090},
279                { 0.0117,  0.0153,  0.0155}}
280+------------+-------------+---------------+-------------+
281|   Imageset |   # indexed |   # unindexed | % indexed   |
282|------------+-------------+---------------+-------------|
283|          0 |       21054 |           685 | 96.8%       |
284+------------+-------------+---------------+-------------+
285
286################################################################################
287Starting refinement (macro-cycle 3)
288################################################################################
289
290
291Summary statistics for 20974 observations matched to predictions:
292+-------------------+---------+----------+-----------+---------+--------+
293|                   |     Min |       Q1 |       Med |      Q3 |    Max |
294|-------------------+---------+----------+-----------+---------+--------|
295| Xc - Xo (mm)      | -0.8873 | -0.04424 |   0.00171 | 0.04794 | 0.6379 |
296| Yc - Yo (mm)      |  -1.717 | -0.05087 | -0.001016 | 0.04519 |  2.886 |
297| Phic - Phio (deg) |  -8.105 |  -0.1071 |   0.05102 |  0.1496 |  7.001 |
298| X weights         |   224.2 |    360.3 |     383.6 |   397.1 |  405.6 |
299| Y weights         |   199.2 |    349.1 |     376.3 |   394.1 |  405.6 |
300| Phi weights       |   33.85 |    47.23 |     47.77 |      48 |     48 |
301+-------------------+---------+----------+-----------+---------+--------+
302
303Detecting centroid outliers using the Tukey algorithm
3042728 reflections have been flagged as outliers
30518246 reflections remain in the manager
306
307Summary statistics for 18246 observations matched to predictions:
308+-------------------+---------+----------+----------+---------+--------+
309|                   |     Min |       Q1 |      Med |      Q3 |    Max |
310|-------------------+---------+----------+----------+---------+--------|
311| Xc - Xo (mm)      | -0.3408 | -0.03953 | 0.002804 | 0.04673 |  0.307 |
312| Yc - Yo (mm)      | -0.3899 | -0.04049 | 0.001011 | 0.04132 |  0.412 |
313| Phic - Phio (deg) | -0.8957 | -0.08015 |  0.05445 |  0.1428 | 0.6317 |
314| X weights         |   224.2 |    364.5 |    385.5 |   397.6 |  405.6 |
315| Y weights         |   199.2 |    355.7 |      380 |   395.4 |  405.6 |
316| Phi weights       |   38.65 |    47.25 |    47.74 |      48 |     48 |
317+-------------------+---------+----------+----------+---------+--------+
318
319There are 16 parameters to refine against 18246 reflections in 3 dimensions
320
321Refinement steps:
322+--------+--------+----------+----------+------------+
323|   Step |   Nref |   RMSD_X |   RMSD_Y |   RMSD_Phi |
324|        |        |     (mm) |     (mm) |      (deg) |
325|--------+--------+----------+----------+------------|
326|      0 |  18246 | 0.0772   | 0.081515 |    0.21713 |
327|      1 |  18246 | 0.076915 | 0.081075 |    0.21844 |
328|      2 |  18246 | 0.076743 | 0.081138 |    0.2184  |
329|      3 |  18246 | 0.076641 | 0.081227 |    0.21821 |
330|      4 |  18246 | 0.076606 | 0.081288 |    0.21809 |
331|      5 |  18246 | 0.0766   | 0.081303 |    0.21806 |
332|      6 |  18246 | 0.0766   | 0.081305 |    0.21806 |
333+--------+--------+----------+----------+------------+
334RMSD no longer decreasing
335
336RMSDs by experiment:
337+-------+--------+----------+----------+------------+
338|   Exp |   Nref |   RMSD_X |   RMSD_Y |     RMSD_Z |
339|    id |        |     (px) |     (px) |   (images) |
340|-------+--------+----------+----------+------------|
341|     0 |  18246 |  0.44535 |   0.4727 |    0.43612 |
342+-------+--------+----------+----------+------------+
343
344Refined crystal models:
345model 1 (21028 reflections):
346Crystal:
347    Unit cell: 44.444(5), 53.198(6), 62.470(7), 115.2252(12), 101.7854(11), 89.9907(10)
348    Space group: P 1
349    U matrix:  {{ 0.8997, -0.4112, -0.1464},
350                { 0.2936,  0.8184, -0.4940},
351                { 0.3229,  0.4015,  0.8570}}
352    B matrix:  {{ 0.0225,  0.0000,  0.0000},
353                {-0.0000,  0.0188,  0.0000},
354                { 0.0052,  0.0091,  0.0182}}
355    A = UB:    {{ 0.0195, -0.0091, -0.0027},
356                { 0.0040,  0.0109, -0.0090},
357                { 0.0117,  0.0153,  0.0156}}
358+------------+-------------+---------------+-------------+
359|   Imageset |   # indexed |   # unindexed | % indexed   |
360|------------+-------------+---------------+-------------|
361|          0 |       21028 |           711 | 96.7%       |
362+------------+-------------+---------------+-------------+
363
364Indexed crystal models:
365model 1 (21028 reflections):
366Crystal:
367    Unit cell: 44.444(5), 53.198(6), 62.470(7), 115.2252(12), 101.7854(11), 89.9907(10)
368    Space group: P 1
369    U matrix:  {{ 0.8997, -0.4112, -0.1464},
370                { 0.2936,  0.8184, -0.4940},
371                { 0.3229,  0.4015,  0.8570}}
372    B matrix:  {{ 0.0225,  0.0000,  0.0000},
373                {-0.0000,  0.0188,  0.0000},
374                { 0.0052,  0.0091,  0.0182}}
375    A = UB:    {{ 0.0195, -0.0091, -0.0027},
376                { 0.0040,  0.0109, -0.0090},
377                { 0.0117,  0.0153,  0.0156}}
378+------------+-------------+---------------+-------------+
379|   Imageset |   # indexed |   # unindexed | % indexed   |
380|------------+-------------+---------------+-------------|
381|          0 |       21039 |           700 | 96.8%       |
382+------------+-------------+---------------+-------------+
383
384################################################################################
385Starting refinement (macro-cycle 4)
386################################################################################
387
388
389Summary statistics for 20974 observations matched to predictions:
390+-------------------+---------+----------+-----------+---------+--------+
391|                   |     Min |       Q1 |       Med |      Q3 |    Max |
392|-------------------+---------+----------+-----------+---------+--------|
393| Xc - Xo (mm)      | -0.8997 | -0.04434 |  0.001314 | 0.04642 | 0.6643 |
394| Yc - Yo (mm)      |   -1.72 |  -0.0511 | -0.001655 | 0.04466 |   3.05 |
395| Phic - Phio (deg) |   -8.12 |  -0.1074 |   0.04974 |  0.1479 |  7.662 |
396| X weights         |   224.2 |    360.3 |     383.6 |   397.1 |  405.6 |
397| Y weights         |   199.2 |    349.1 |     376.3 |   394.1 |  405.6 |
398| Phi weights       |   31.78 |    47.23 |     47.77 |      48 |     48 |
399+-------------------+---------+----------+-----------+---------+--------+
400
401Detecting centroid outliers using the Tukey algorithm
4022689 reflections have been flagged as outliers
40318285 reflections remain in the manager
404
405Summary statistics for 18285 observations matched to predictions:
406+-------------------+---------+----------+------------+---------+--------+
407|                   |     Min |       Q1 |        Med |      Q3 |    Max |
408|-------------------+---------+----------+------------+---------+--------|
409| Xc - Xo (mm)      | -0.3321 | -0.03982 |   0.002306 | 0.04524 | 0.3082 |
410| Yc - Yo (mm)      | -0.3898 | -0.04183 | -9.738e-05 | 0.04119 | 0.4075 |
411| Phic - Phio (deg) | -0.9054 | -0.08134 |    0.05293 |  0.1411 | 0.6249 |
412| X weights         |   224.2 |    364.5 |      385.5 |   397.6 |  405.6 |
413| Y weights         |   199.2 |    355.6 |        380 |   395.4 |  405.6 |
414| Phi weights       |   38.65 |    47.25 |      47.74 |      48 |     48 |
415+-------------------+---------+----------+------------+---------+--------+
416
417There are 16 parameters to refine against 18285 reflections in 3 dimensions
418
419Refinement steps:
420+--------+--------+----------+----------+------------+
421|   Step |   Nref |   RMSD_X |   RMSD_Y |   RMSD_Phi |
422|        |        |     (mm) |     (mm) |      (deg) |
423|--------+--------+----------+----------+------------|
424|      0 |  18285 | 0.076424 | 0.081591 |    0.21765 |
425|      1 |  18285 | 0.076361 | 0.081373 |    0.21833 |
426|      2 |  18285 | 0.076313 | 0.081403 |    0.21832 |
427|      3 |  18285 | 0.076281 | 0.081442 |    0.21826 |
428|      4 |  18285 | 0.076268 | 0.081466 |    0.21822 |
429|      5 |  18285 | 0.076266 | 0.081471 |    0.21821 |
430+--------+--------+----------+----------+------------+
431RMSD no longer decreasing
432
433RMSDs by experiment:
434+-------+--------+----------+----------+------------+
435|   Exp |   Nref |   RMSD_X |   RMSD_Y |     RMSD_Z |
436|    id |        |     (px) |     (px) |   (images) |
437|-------+--------+----------+----------+------------|
438|     0 |  18285 |  0.44341 |  0.47367 |    0.43642 |
439+-------+--------+----------+----------+------------+
440
441Refined crystal models:
442model 1 (21028 reflections):
443Crystal:
444    Unit cell: 44.421(5), 53.170(6), 62.437(7), 115.2250(12), 101.7844(11), 89.9899(10)
445    Space group: P 1
446    U matrix:  {{ 0.8997, -0.4112, -0.1464},
447                { 0.2936,  0.8184, -0.4940},
448                { 0.3229,  0.4015,  0.8570}}
449    B matrix:  {{ 0.0225,  0.0000,  0.0000},
450                {-0.0000,  0.0188,  0.0000},
451                { 0.0052,  0.0091,  0.0182}}
452    A = UB:    {{ 0.0195, -0.0091, -0.0027},
453                { 0.0040,  0.0109, -0.0090},
454                { 0.0117,  0.0153,  0.0156}}
455+------------+-------------+---------------+-------------+
456|   Imageset |   # indexed |   # unindexed | % indexed   |
457|------------+-------------+---------------+-------------|
458|          0 |       21028 |           711 | 96.7%       |
459+------------+-------------+---------------+-------------+
460
461Indexed crystal models:
462model 1 (21027 reflections):
463Crystal:
464    Unit cell: 44.421(5), 53.170(6), 62.437(7), 115.2250(12), 101.7844(11), 89.9899(10)
465    Space group: P 1
466    U matrix:  {{ 0.8997, -0.4112, -0.1464},
467                { 0.2936,  0.8184, -0.4940},
468                { 0.3229,  0.4015,  0.8570}}
469    B matrix:  {{ 0.0225,  0.0000,  0.0000},
470                {-0.0000,  0.0188,  0.0000},
471                { 0.0052,  0.0091,  0.0182}}
472    A = UB:    {{ 0.0195, -0.0091, -0.0027},
473                { 0.0040,  0.0109, -0.0090},
474                { 0.0117,  0.0153,  0.0156}}
475+------------+-------------+---------------+-------------+
476|   Imageset |   # indexed |   # unindexed | % indexed   |
477|------------+-------------+---------------+-------------|
478|          0 |       21033 |           706 | 96.8%       |
479+------------+-------------+---------------+-------------+
480
481################################################################################
482Starting refinement (macro-cycle 5)
483################################################################################
484
485
486Summary statistics for 20973 observations matched to predictions:
487+-------------------+---------+----------+-----------+---------+--------+
488|                   |     Min |       Q1 |       Med |      Q3 |    Max |
489|-------------------+---------+----------+-----------+---------+--------|
490| Xc - Xo (mm)      | -0.9039 | -0.04434 |  0.001238 | 0.04604 | 0.6737 |
491| Yc - Yo (mm)      |  -1.721 | -0.05114 | -0.001455 | 0.04477 |  3.104 |
492| Phic - Phio (deg) |  -8.136 |  -0.1071 |   0.05018 |  0.1486 |  7.955 |
493| X weights         |   224.2 |    360.3 |     383.6 |   397.1 |  405.6 |
494| Y weights         |   199.2 |    349.1 |     376.3 |   394.1 |  405.6 |
495| Phi weights       |   31.78 |    47.23 |     47.77 |      48 |     48 |
496+-------------------+---------+----------+-----------+---------+--------+
497
498Detecting centroid outliers using the Tukey algorithm
4992679 reflections have been flagged as outliers
50018294 reflections remain in the manager
501
502Summary statistics for 18294 observations matched to predictions:
503+-------------------+---------+----------+------------+---------+--------+
504|                   |     Min |       Q1 |        Med |      Q3 |    Max |
505|-------------------+---------+----------+------------+---------+--------|
506| Xc - Xo (mm)      | -0.3319 | -0.03988 |   0.002168 | 0.04478 | 0.3091 |
507| Yc - Yo (mm)      | -0.3894 | -0.04171 | -1.155e-05 | 0.04124 | 0.4076 |
508| Phic - Phio (deg) | -0.9195 | -0.08125 |    0.05369 |  0.1407 | 0.6192 |
509| X weights         |   224.2 |    364.4 |      385.4 |   397.6 |  405.6 |
510| Y weights         |   199.2 |    355.6 |        380 |   395.3 |  405.6 |
511| Phi weights       |   38.65 |    47.25 |      47.75 |      48 |     48 |
512+-------------------+---------+----------+------------+---------+--------+
513
514There are 16 parameters to refine against 18294 reflections in 3 dimensions
515
516Refinement steps:
517+--------+--------+----------+----------+------------+
518|   Step |   Nref |   RMSD_X |   RMSD_Y |   RMSD_Phi |
519|        |        |     (mm) |     (mm) |      (deg) |
520|--------+--------+----------+----------+------------|
521|      0 |  18294 | 0.076338 | 0.081412 |    0.21795 |
522|      1 |  18294 | 0.076296 | 0.081315 |    0.2183  |
523|      2 |  18294 | 0.076268 | 0.081329 |    0.21833 |
524|      3 |  18294 | 0.076252 | 0.081346 |    0.21832 |
525|      4 |  18294 | 0.076246 | 0.081356 |    0.21831 |
526|      5 |  18294 | 0.076245 | 0.081358 |    0.2183  |
527+--------+--------+----------+----------+------------+
528RMSD no longer decreasing
529
530RMSDs by experiment:
531+-------+--------+----------+----------+------------+
532|   Exp |   Nref |   RMSD_X |   RMSD_Y |     RMSD_Z |
533|    id |        |     (px) |     (px) |   (images) |
534|-------+--------+----------+----------+------------|
535|     0 |  18294 |  0.44329 |  0.47301 |    0.43661 |
536+-------+--------+----------+----------+------------+
537
538Refined crystal models:
539model 1 (21027 reflections):
540Crystal:
541    Unit cell: 44.412(5), 53.159(6), 62.424(7), 115.2251(12), 101.7837(11), 89.9895(10)
542    Space group: P 1
543    U matrix:  {{ 0.8997, -0.4112, -0.1464},
544                { 0.2936,  0.8184, -0.4940},
545                { 0.3229,  0.4015,  0.8570}}
546    B matrix:  {{ 0.0225,  0.0000,  0.0000},
547                {-0.0000,  0.0188,  0.0000},
548                { 0.0052,  0.0091,  0.0182}}
549    A = UB:    {{ 0.0195, -0.0091, -0.0027},
550                { 0.0040,  0.0109, -0.0090},
551                { 0.0117,  0.0153,  0.0156}}
552+------------+-------------+---------------+-------------+
553|   Imageset |   # indexed |   # unindexed | % indexed   |
554|------------+-------------+---------------+-------------|
555|          0 |       21027 |           712 | 96.7%       |
556+------------+-------------+---------------+-------------+
557Saving refined experiments to indexed.expt
558Saving refined reflections to indexed.refl

If successful, dials.index writes two output data files - an indexed.expt containing the tuned experimental model and determined parameters, and a indexed.refl reflection file, including index data from the best fit.

It is worth reading through this output to understand what the indexing program has done. Note that this log is automatically captured in the file dials.index.log. A more verbose debug log can be generated by adding the ‘-v’ option to a dials command line program, but this is probably only helpful if something has gone wrong and you are trying to track down why.

Inspecting the beginning of the log shows that the indexing step is done at a resolution lower than the full dataset; 1.56 Å:

 9Found max_cell: 73.7 Angstrom
10Setting d_min: 1.56
11FFT gridding: (256,256,256)

The resolution limit of data that can be used in indexing is determined by the size of the 3D FFT grid, and the likely maximum cell dimension. Here we used the default 256³ grid points. These are used to make an initial estimate for the unit cell parameters.

What then follows are ‘macro-cycles’ of refinement where the experimental model is first tuned to get the best possible fit from the data, and then the resolution limit is reduced to cover more data than the previous cycle. 16 parameters of the diffraction geometry are tuned - 6 for the detector, one for beam angle, 3 crystal orientation angles and the 6 triclinic cell parameters.

We see that the first macrocycle of refinement makes a big improvement in the positional RMSDs:

126+--------+--------+----------+----------+------------+
127|   Step |   Nref |   RMSD_X |   RMSD_Y |   RMSD_Phi |
128|        |        |     (mm) |     (mm) |      (deg) |
129|--------+--------+----------+----------+------------|
130|      0 |  18605 | 0.51841  | 0.26874  |    0.22605 |
131|      1 |  18605 | 0.1268   | 0.10007  |    0.23108 |
132|      2 |  18605 | 0.097838 | 0.098106 |    0.23331 |
133|      3 |  18605 | 0.096656 | 0.096297 |    0.23343 |
134|      4 |  18605 | 0.096506 | 0.095677 |    0.23386 |
135|      5 |  18605 | 0.096504 | 0.095601 |    0.23402 |
136|      6 |  18605 | 0.096504 | 0.095596 |    0.23403 |
137+--------+--------+----------+----------+------------+

Second and subsequent macrocycles are refined using the same number of reflections, but after extending to higher resolution. The RMSDs at the start of each cycle start off worse than at the end of the previous cycle, because the best fit model for lower resolution data is being applied to higher resolution reflections. As long as each macrocyle shows a reduction in RMSDs then refinement is doing its job of extending the applicability of the model out to a new resolution limit, until eventually the highest resolution strong spots have been included. The final macrocycle includes data out to 1.55 Å and produces a final model with RMSDs of 0.076 mm in X, 0.081 mm in Y and 0.218° in φ, corresponding to 0.44 pixels in X, 0.47 pixels in Y and 0.44 image widths in φ.

We also notice from the log that at each macrocycle there were some outliers identified and removed from refinement as resolution increases. Large outliers can dominate refinement using a least squares target, so it is important to be able to remove these. More about this is discussed below in Refinement. It’s also worth checking the total number of reflections that were unable to be assigned an index:

552+------------+-------------+---------------+-------------+
553|   Imageset |   # indexed |   # unindexed | % indexed   |
554|------------+-------------+---------------+-------------|
555|          0 |       21027 |           712 | 96.7%       |
556+------------+-------------+---------------+-------------+

because this can be an indication of poor data quality or a sign that more care needs to be taken in selecting the strategy used by dials.index.

After indexing it can be useful to inspect the reciprocal lattice again:

dials.reciprocal_lattice_viewer indexed.expt indexed.refl

Now indexed/unindexed spots are differentiated by colour, and it is possible to see which spots were marked by dials.refine as outliers. If you have a dataset with multiple lattices present, it may be possible to spot them in the unindexed reflections.

In this case, we can see that the refinement has clearly resolved whatever systematic error was causing distortions in the reciprocal space view, and the determined reciprocal unit cell fits the data well:

https://dials.github.io/images/mpro_x0692/reciprocal_lattice_indexed.png

Bravais Lattice Refinement

Since we didn’t know the Bravais lattice before indexing, we can now use dials.refine_bravais_settings to determine likely candidates. This takes the results of the P1 autoindexing and runs refinement with all of the possible Bravais settings applied, allowing you to choose your preferred solution.

Note that here we set the additional parameter best_monoclinic_beta=False. For centred monoclinic systems, there are two alternative settings, C2/m or I2/m, and the “conventional” setting would be the setting that gives a beta angle closest to 90°. However, previously-published structures for this protein are in the C2 setting, hence we set best_monoclinic_beta=False to force the choice of C2 irrespective of the beta angle.

dials.refine_bravais_settings indexed.expt indexed.refl best_monoclinic_beta=False

This generates a table containing scoring data and unit cell for each Bravais setting:

Chiral space groups corresponding to each Bravais lattice:
aP: P1
mC: C2
+------------+--------------+--------+--------------+----------+-----------+-------------------------------------------+----------+--------------+
|   Solution |   Metric fit |   rmsd | min/max cc   |   #spots | lattice   | unit_cell                                 |   volume | cb_op        |
|------------+--------------+--------+--------------+----------+-----------+-------------------------------------------+----------+--------------|
|   *      2 |       0.0252 |  0.112 | 0.743/0.743  |    18268 | mC        | 112.90  53.14  44.39  90.00 103.04  90.00 |   259466 | -b-2*c,-b,-a |
|   *      1 |       0      |  0.111 | -/-          |    18292 | aP        | 44.41  53.16  62.42 115.23 101.78  89.99  |   129876 | a,b,c        |
+------------+--------------+--------+--------------+----------+-----------+-------------------------------------------+----------+--------------+
* = recommended solution

Saving summary as bravais_summary.json
Saving solution 2 as bravais_setting_2.expt
Saving solution 1 as bravais_setting_1.expt

The scores include the metric fit (in degrees), RMSDs (in mm), and the best and worse correlation coefficients for data related by symmetry elements implied by the lowest symmetry space group from the Bravais setting. This uses the raw spot intensity measurement from the spot- finding procedure (uncorrected and unscaled) but provides a very useful check to see if the data does appear to adhere to the proposed symmetry operators.

A separate bravais_setting_N.expt experiments file is written for each plausible lattice type, corresponding to the solution index. In this example there is only one option other than P1. We choose to continue processing with bravais_setting_2.expt, the C2 solution.

In cases where the change of basis operator to the chosen setting is the identity operator (a,b,c) we can proceed directly to further refinement. However, this is not the case here, so it is necessary to reindex the indexed.refl file output by using dials.reindex:

dials.reindex indexed.refl change_of_basis_op=-b-2*c,-b,-a

This outputs the file reindexed.refl which we now use as input to downstream programs, in place of the original indexed.refl.

Refinement

The model is already refined during indexing, but we can also add explicit refinement steps using dials.refine in here, to use all reflections in refinement rather than a subset and to fit a scan-varying model of the crystal. There are many options to refinement - to show all the options up to and including expert_level=1 use this command:

dials.refine -c -e 1

and descriptions of each of the options can be included by adding -a1 to the command. All of the main DIALS tools have equivalent command-line options to list available options.

To automatically refine a scan-static model followed by a scan-varying model for the crystal we would use the command dials.refine bravais_setting_2.expt reindexed.refl. However to explore the steps in more detail here we will run each stage separately.

To refine a static model including the monoclinic constraints from dials.refine_bravais_settings run:

dials.refine bravais_setting_2.expt reindexed.refl scan_varying=false

Show/Hide Log

 1DIALS 3.dev.832-g6a7ada41e
 2The following parameters have been modified:
 3
 4refinement {
 5  parameterisation {
 6    scan_varying = False
 7  }
 8}
 9input {
10  experiments = bravais_setting_2.expt
11  reflections = reindexed.refl
12}
13
14Configuring refiner
15Setting outlier.nproc=72
16
17Summary statistics for 20973 observations matched to predictions:
18+-------------------+---------+----------+-----------+---------+--------+
19|                   |     Min |       Q1 |       Med |      Q3 |    Max |
20|-------------------+---------+----------+-----------+---------+--------|
21| Xc - Xo (mm)      | -0.9033 | -0.04467 |  0.001113 | 0.04686 | 0.6841 |
22| Yc - Yo (mm)      |  -1.746 | -0.05039 | -0.000498 |  0.0441 |  3.105 |
23| Phic - Phio (deg) |  -8.283 |  -0.1057 |   0.05334 |  0.1476 |   8.03 |
24| X weights         |   224.2 |    360.3 |     383.6 |   397.1 |  405.6 |
25| Y weights         |   199.2 |    349.1 |     376.3 |   394.1 |  405.6 |
26| Phi weights       |   31.78 |    47.23 |     47.77 |      48 |     48 |
27+-------------------+---------+----------+-----------+---------+--------+
28
29Detecting centroid outliers using the MCD algorithm
304006 reflections have been flagged as outliers
3116967 reflections remain in the manager
32
33Summary statistics for 16967 observations matched to predictions:
34+-------------------+---------+----------+----------+---------+--------+
35|                   |     Min |       Q1 |      Med |      Q3 |    Max |
36|-------------------+---------+----------+----------+---------+--------|
37| Xc - Xo (mm)      | -0.3565 | -0.03718 | 0.002731 |  0.0445 | 0.3007 |
38| Yc - Yo (mm)      | -0.4479 | -0.03614 | 0.001424 | 0.03842 | 0.4335 |
39| Phic - Phio (deg) | -0.8575 | -0.06504 |  0.05968 |  0.1383 | 0.5736 |
40| X weights         |   224.2 |    366.5 |    386.7 |     398 |  405.6 |
41| Y weights         |   199.2 |    358.1 |    381.8 |     396 |  405.6 |
42| Phi weights       |   38.65 |    47.26 |    47.73 |      48 |     48 |
43+-------------------+---------+----------+----------+---------+--------+
44
45There are 14 parameters to refine against 16967 reflections in 3 dimensions
46Performing refinement of a single Experiment...
47
48Refinement steps:
49+--------+--------+----------+----------+------------+
50|   Step |   Nref |   RMSD_X |   RMSD_Y |   RMSD_Phi |
51|        |        |     (mm) |     (mm) |      (deg) |
52|--------+--------+----------+----------+------------|
53|      0 |  16967 | 0.069855 | 0.076289 |    0.21058 |
54|      1 |  16967 | 0.069841 | 0.07608  |    0.21094 |
55|      2 |  16967 | 0.069746 | 0.075965 |    0.21131 |
56|      3 |  16967 | 0.069583 | 0.075866 |    0.21178 |
57|      4 |  16967 | 0.069463 | 0.075811 |    0.21212 |
58|      5 |  16967 | 0.069424 | 0.075799 |    0.21221 |
59|      6 |  16967 | 0.069418 | 0.0758   |    0.21221 |
60+--------+--------+----------+----------+------------+
61RMSD no longer decreasing
62
63RMSDs by experiment:
64+-------+--------+----------+----------+------------+
65|   Exp |   Nref |   RMSD_X |   RMSD_Y |     RMSD_Z |
66|    id |        |     (px) |     (px) |   (images) |
67|-------+--------+----------+----------+------------|
68|     0 |  16967 |  0.40359 |   0.4407 |    0.42443 |
69+-------+--------+----------+----------+------------+
70Updating predictions for indexed reflections
71
72Final refined crystal model:
73Crystal:
74    Unit cell: 112.880(12), 53.128(6), 44.389(5), 90.0, 103.0373(11), 90.0
75    Space group: C 1 2 1
76    U matrix:  {{ 0.3455,  0.4111, -0.8436},
77                { 0.5477, -0.8183, -0.1745},
78                {-0.7620, -0.4018, -0.5079}}
79    B matrix:  {{ 0.0089,  0.0000,  0.0000},
80                {-0.0000,  0.0188,  0.0000},
81                { 0.0021, -0.0000,  0.0231}}
82    A = UB:    {{ 0.0013,  0.0077, -0.0195},
83                { 0.0045, -0.0154, -0.0040},
84                {-0.0078, -0.0076, -0.0117}}
85Saving refined experiments to refined.expt
86Saving reflections with updated predictions to refined.refl

This uses all reflections in refinement rather than a subset and provided a small reduction in RMSDs, writing the results out to refined.expt and refined.refl.

However, the refined model is still static over the whole dataset. We may want to do an additional refinement job to fit a more sophisticated model for the crystal, allowing small misset rotations to occur over the course of the scan. There are usually even small changes to the cell dimensions (typically resulting in a net increase in cell volume) caused by exposure to radiation during data collection. To account for both of these effects we can extend our parameterisation to obtain a smoothed scan-varying model for both the crystal orientation and unit cell. This means running a further refinement job starting from the output of the previous job:

dials.refine refined.expt refined.refl scan_varying=true

Show/Hide Log

 1DIALS 3.dev.832-g6a7ada41e
 2The following parameters have been modified:
 3
 4refinement {
 5  parameterisation {
 6    scan_varying = True
 7  }
 8}
 9input {
10  experiments = refined.expt
11  reflections = refined.refl
12}
13
14Configuring refiner
15Setting outlier.nproc=72
16
17Summary statistics for 20972 observations matched to predictions:
18+-------------------+---------+----------+-----------+---------+-------+
19|                   |     Min |       Q1 |       Med |      Q3 |   Max |
20|-------------------+---------+----------+-----------+---------+-------|
21| Xc - Xo (mm)      | -0.9124 | -0.04538 | 0.0002905 | 0.04459 | 0.695 |
22| Yc - Yo (mm)      |   -1.72 | -0.05097 |  -0.00175 | 0.04269 | 2.519 |
23| Phic - Phio (deg) |   -8.11 |  -0.1061 |   0.05077 |  0.1452 | 8.365 |
24| X weights         |   224.2 |    360.3 |     383.6 |   397.1 | 405.6 |
25| Y weights         |   199.2 |    349.1 |     376.3 |   394.1 | 405.6 |
26| Phi weights       |   31.78 |    47.23 |     47.77 |      48 |    48 |
27+-------------------+---------+----------+-----------+---------+-------+
28
29Detecting centroid outliers using the MCD algorithm
304022 reflections have been flagged as outliers
3116950 reflections remain in the manager
32
33Summary statistics for 16950 observations matched to predictions:
34+-------------------+---------+----------+-----------+---------+--------+
35|                   |     Min |       Q1 |       Med |      Q3 |    Max |
36|-------------------+---------+----------+-----------+---------+--------|
37| Xc - Xo (mm)      | -0.3629 | -0.03772 |  0.002061 |  0.0421 | 0.3225 |
38| Yc - Yo (mm)      | -0.4409 | -0.03702 | 0.0001993 | 0.03677 | 0.4927 |
39| Phic - Phio (deg) | -0.8777 | -0.06567 |   0.05753 |  0.1366 | 0.5653 |
40| X weights         |   224.2 |    366.5 |     386.7 |     398 |  405.6 |
41| Y weights         |   222.4 |    358.3 |     381.8 |     396 |  405.6 |
42| Phi weights       |   38.65 |    47.25 |     47.73 |      48 |     48 |
43+-------------------+---------+----------+-----------+---------+--------+
44
45There are 56 parameters to refine against 16950 reflections in 3 dimensions
46Performing refinement of a single Experiment...
47
48Refinement steps:
49+--------+--------+----------+----------+------------+
50|   Step |   Nref |   RMSD_X |   RMSD_Y |   RMSD_Phi |
51|        |        |     (mm) |     (mm) |      (deg) |
52|--------+--------+----------+----------+------------|
53|      0 |  16950 | 0.069571 | 0.075489 |    0.21208 |
54|      1 |  16950 | 0.058325 | 0.069796 |    0.18766 |
55|      2 |  16950 | 0.057132 | 0.066282 |    0.17174 |
56|      3 |  16950 | 0.05548  | 0.062547 |    0.1527  |
57|      4 |  16950 | 0.053552 | 0.060443 |    0.13032 |
58|      5 |  16950 | 0.051597 | 0.058975 |    0.11425 |
59|      6 |  16950 | 0.050233 | 0.058127 |    0.10841 |
60|      7 |  16950 | 0.049665 | 0.057789 |    0.1068  |
61|      8 |  16950 | 0.04951  | 0.057702 |    0.1062  |
62|      9 |  16950 | 0.049395 | 0.057682 |    0.10611 |
63|     10 |  16950 | 0.049289 | 0.057678 |    0.10618 |
64|     11 |  16950 | 0.049221 | 0.057686 |    0.1063  |
65|     12 |  16950 | 0.049202 | 0.057689 |    0.10636 |
66|     13 |  16950 | 0.049202 | 0.057688 |    0.10636 |
67+--------+--------+----------+----------+------------+
68RMSD no longer decreasing
69
70RMSDs by experiment:
71+-------+--------+----------+----------+------------+
72|   Exp |   Nref |   RMSD_X |   RMSD_Y |     RMSD_Z |
73|    id |        |     (px) |     (px) |   (images) |
74|-------+--------+----------+----------+------------|
75|     0 |  16950 |  0.28606 |  0.33539 |    0.21272 |
76+-------+--------+----------+----------+------------+
77Updating predictions for indexed reflections
78
79Final refined crystal model:
80Crystal:
81    Unit cell: 112.880(12), 53.128(6), 44.389(5), 90.0, 103.0373(11), 90.0
82    Space group: C 1 2 1
83    U matrix:  {{ 0.3455,  0.4111, -0.8436},
84                { 0.5477, -0.8183, -0.1745},
85                {-0.7620, -0.4018, -0.5079}}
86    B matrix:  {{ 0.0089,  0.0000,  0.0000},
87                {-0.0000,  0.0188,  0.0000},
88                { 0.0021, -0.0000,  0.0231}}
89    A = UB:    {{ 0.0013,  0.0077, -0.0195},
90                { 0.0045, -0.0154, -0.0040},
91                {-0.0078, -0.0076, -0.0117}}
92    A sampled at 401 scan points
93Saving refined experiments to refined.expt
94Saving reflections with updated predictions to refined.refl

which writes over the refined.expt and refined.refl from the previous refinement step. By default the scan-varying refinement looks for smooth changes over an interval of 36° intervals, to avoid fitting unphysical models to noise, though this parameter can be tuned. We can use the HTML report, described shortly, to view the results of fitting to smoothly varying crystal cell parameters:

https://dials.github.io/images/mpro_x0692/scan_varying.png

In this tutorial, we see no overall increase in all three cell parameters. If significant cell volume increases had been observed that might be indicative of radiation damage. However we can’t yet conclude that there is no radiation damage from the lack of considerable change observed.

Integration

After the refinement is done the next step is integration, which is performed by the program dials.integrate. Mostly, the default parameters are fine for Pilatus data, which will perform XDS-like 3D profile fitting while using a generalized linear model in order to fit a Poisson-distributed background model. We will also increase the number of processors used to speed the job up.

dials.integrate refined.expt refined.refl nproc=4

Show/Hide Log

   1DIALS 3.dev.832-g6a7ada41e
   2The following parameters have been modified:
   3integration {
   4  mp {
   5    nproc = 4
   6  }
   7}
   8input {
   9  experiments = refined.expt
  10  reflections = refined.refl
  11}
  12
  13
  14================================================================================
  15
  16Experiments
  17
  18Models for experiment 0
  19
  20Beam:
  21    wavelength: 0.9126
  22    sample to source direction : {0.00197242,-0,0.999998}
  23    divergence: 0
  24    sigma divergence: 0
  25    polarization normal: {0,1,0}
  26    polarization fraction: 0.999
  27    flux: 1.14122e+11
  28    transmission: 1
  29
  30Detector:
  31Panel:
  32  name: Panel
  33  type: SENSOR_PAD
  34  identifier: 
  35  pixel_size:{0.172,0.172}
  36  image_size: {2463,2527}
  37  trusted_range: {-1,94172}
  38  thickness: 0.32
  39  material: Si
  40  mu: 3.21948
  41  gain: 1
  42  pedestal: 0
  43  fast_axis: {0.999994,0.00340502,-0.000208751}
  44  slow_axis: {0.00340524,-0.999994,0.00105736}
  45  origin: {-214.206,250.882,-324.764}
  46  distance: 324.543
  47  pixel to millimeter strategy: ParallaxCorrectedPxMmStrategy
  48    mu: 3.21948
  49    t0: 0.32
  50
  51Goniometer:
  52    Rotation axis:   {1,0,0}
  53    Fixed rotation:  {1,0,0,0,1,0,0,0,1}
  54    Setting rotation:{1,0,0,0,1,0,0,0,1}
  55
  56Scan:
  57    number of images:   400
  58    image range:   {1,400}
  59    oscillation:   {216,0.5}
  60    exposure time: 0.04
  61
  62Crystal:
  63    Unit cell: 112.880(12), 53.128(6), 44.389(5), 90.0, 103.0373(11), 90.0
  64    Space group: C 1 2 1
  65    U matrix:  {{ 0.3455,  0.4111, -0.8436},
  66                { 0.5477, -0.8183, -0.1745},
  67                {-0.7620, -0.4018, -0.5079}}
  68    B matrix:  {{ 0.0089,  0.0000,  0.0000},
  69                {-0.0000,  0.0188,  0.0000},
  70                { 0.0021, -0.0000,  0.0231}}
  71    A = UB:    {{ 0.0013,  0.0077, -0.0195},
  72                { 0.0045, -0.0154, -0.0040},
  73                {-0.0078, -0.0076, -0.0117}}
  74    A sampled at 401 scan points
  75
  76================================================================================
  77
  78Initialising
  79Processing reference reflections
  80 read 21740 strong spots
  81 removing 713 unindexed reflections
  82 removing 4077 reflections marked as bad for refinement
  83 using 16950 indexed reflections
  84 found 4790 junk reflections
  85 masked neighbouring pixels in 1510 shoeboxes
  86
  87================================================================================
  88
  89Predicting reflections
  90Prediction type: scan varying crystal prediction
  91Predicted 198713 reflections
  92Matching reference spots with predicted reflections
  93 16950 observed reflections input
  94 198713 reflections predicted
  95 16950 reflections matched
  96 16950 reflections accepted
  97Using 16950 / 16950 reflections for sigma calculation
  98Calculating E.S.D Beam Divergence.
  99Calculating E.S.D Reflecting Range (mosaicity).
 100 sigma b: 0.039475 degrees
 101 sigma m: 0.329180 degrees
 102================================================================================
 103
 104Processing reflections
 105
 106 Processing the following experiments:
 107
 108 Experiments: 1
 109 Beams:       1
 110 Detectors:   1
 111 Goniometers: 1
 112 Scans:       1
 113 Crystals:    1
 114 Imagesets:   1
 115
 116================================================================================
 117
 118Modelling reflection profiles
 119
 120 Split 27 reflections overlapping job boundaries
 121
 122Memory situation report:
 123  Available system memory (excluding swap)          :128.5 GB
 124  Available swap memory                             :  7.7 GB
 125  Available system memory (including swap)          :136.2 GB
 126  Maximum memory for processing (including swap)    :122.6 GB
 127  Maximum memory for processing (excluding swap)    :115.7 GB
 128  no memory ulimit set
 129  Memory required per process                       :  0.0 GB
 130
 131Processing reflections in the following blocks of images:
 132
 133 block_size: Auto 
 134
 135+-----+---------+--------------+------------+--------------+------------+-----------------+
 136|   # |   Group |   Frame From |   Frame To |   Angle From |   Angle To |   # Reflections |
 137|-----+---------+--------------+------------+--------------+------------+-----------------|
 138|   0 |       0 |            1 |        108 |          216 |        270 |            4641 |
 139|   1 |       0 |           99 |        206 |          265 |        319 |            4839 |
 140|   2 |       0 |          197 |        304 |          314 |        368 |            4574 |
 141|   3 |       0 |          295 |        400 |          363 |        416 |            2923 |
 142+-----+---------+--------------+------------+--------------+------------+-----------------+
 143
 144 Using multiprocessing with 4 parallel job(s)
 145
 146
 147 Frames: 1 -> 108
 148
 149 Number of reflections
 150  Partial:     158
 151  Full:        4483
 152  In ice ring: 0
 153  Total:       4641
 154
 155
 156 Frames: 99 -> 206
 157
 158 Number of reflections
 159  Partial:     26
 160  Full:        4813
 161  In ice ring: 0
 162  Total:       4839
 163
 164
 165 Frames: 197 -> 304
 166
 167 Number of reflections
 168  Partial:     18
 169  Full:        4556
 170  In ice ring: 0
 171  Total:       4574
 172
 173
 174 Frames: 295 -> 400
 175
 176 Number of reflections
 177  Partial:     45
 178  Full:        2878
 179  In ice ring: 0
 180  Total:       2923
 181
 182
 183 Summary of profile model
 184+------+-----------+-----------+----------+----------+----------+-----------------+
 185|   ID |   Profile | Created   |   X (px) |   Y (px) |   Z (im) |   # reflections |
 186|------+-----------+-----------+----------+----------+----------+-----------------|
 187|    0 |         0 | True      |    410.5 |   421.17 |        5 |             495 |
 188|    0 |         1 | True      |   1231.5 |   421.17 |        5 |             561 |
 189|    0 |         2 | True      |   2052.5 |   421.17 |        5 |             526 |
 190|    0 |         3 | True      |    410.5 |  1263.5  |        5 |             902 |
 191|    0 |         4 | True      |   1231.5 |  1263.5  |        5 |             989 |
 192|    0 |         5 | True      |   2052.5 |  1263.5  |        5 |             897 |
 193|    0 |         6 | True      |    410.5 |  2105.83 |        5 |             865 |
 194|    0 |         7 | True      |   1231.5 |  2105.83 |        5 |             950 |
 195|    0 |         8 | True      |   2052.5 |  2105.83 |        5 |             858 |
 196|    0 |         9 | True      |    410.5 |   421.17 |       15 |             759 |
 197|    0 |        10 | True      |   1231.5 |   421.17 |       15 |             858 |
 198|    0 |        11 | True      |   2052.5 |   421.17 |       15 |             805 |
 199|    0 |        12 | True      |    410.5 |  1263.5  |       15 |            1354 |
 200|    0 |        13 | True      |   1231.5 |  1263.5  |       15 |            1489 |
 201|    0 |        14 | True      |   2052.5 |  1263.5  |       15 |            1365 |
 202|    0 |        15 | True      |    410.5 |  2105.83 |       15 |            1301 |
 203|    0 |        16 | True      |   1231.5 |  2105.83 |       15 |            1432 |
 204|    0 |        17 | True      |   2052.5 |  2105.83 |       15 |            1308 |
 205|    0 |        18 | True      |    410.5 |   421.17 |       25 |             795 |
 206|    0 |        19 | True      |   1231.5 |   421.17 |       25 |             902 |
 207|    0 |        20 | True      |   2052.5 |   421.17 |       25 |             846 |
 208|    0 |        21 | True      |    410.5 |  1263.5  |       25 |            1332 |
 209|    0 |        22 | True      |   1231.5 |  1263.5  |       25 |            1479 |
 210|    0 |        23 | True      |   2052.5 |  1263.5  |       25 |            1365 |
 211|    0 |        24 | True      |    410.5 |  2105.83 |       25 |            1273 |
 212|    0 |        25 | True      |   1231.5 |  2105.83 |       25 |            1418 |
 213|    0 |        26 | True      |   2052.5 |  2105.83 |       25 |            1305 |
 214|    0 |        27 | True      |    410.5 |   421.17 |       35 |             764 |
 215|    0 |        28 | True      |   1231.5 |   421.17 |       35 |             860 |
 216|    0 |        29 | True      |   2052.5 |   421.17 |       35 |             804 |
 217|    0 |        30 | True      |    410.5 |  1263.5  |       35 |            1209 |
 218|    0 |        31 | True      |   1231.5 |  1263.5  |       35 |            1338 |
 219|    0 |        32 | True      |   2052.5 |  1263.5  |       35 |            1243 |
 220|    0 |        33 | True      |    410.5 |  2105.83 |       35 |            1156 |
 221|    0 |        34 | True      |   1231.5 |  2105.83 |       35 |            1281 |
 222|    0 |        35 | True      |   2052.5 |  2105.83 |       35 |            1188 |
 223|    0 |        36 | True      |    410.5 |   421.17 |       45 |             735 |
 224|    0 |        37 | True      |   1231.5 |   421.17 |       45 |             837 |
 225|    0 |        38 | True      |   2052.5 |   421.17 |       45 |             777 |
 226|    0 |        39 | True      |    410.5 |  1263.5  |       45 |            1145 |
 227|    0 |        40 | True      |   1231.5 |  1263.5  |       45 |            1273 |
 228|    0 |        41 | True      |   2052.5 |  1263.5  |       45 |            1173 |
 229|    0 |        42 | True      |    410.5 |  2105.83 |       45 |            1096 |
 230|    0 |        43 | True      |   1231.5 |  2105.83 |       45 |            1221 |
 231|    0 |        44 | True      |   2052.5 |  2105.83 |       45 |            1123 |
 232|    0 |        45 | True      |    410.5 |   421.17 |       55 |             673 |
 233|    0 |        46 | True      |   1231.5 |   421.17 |       55 |             766 |
 234|    0 |        47 | True      |   2052.5 |   421.17 |       55 |             708 |
 235|    0 |        48 | True      |    410.5 |  1263.5  |       55 |            1103 |
 236|    0 |        49 | True      |   1231.5 |  1263.5  |       55 |            1219 |
 237|    0 |        50 | True      |   2052.5 |  1263.5  |       55 |            1116 |
 238|    0 |        51 | True      |    410.5 |  2105.83 |       55 |            1068 |
 239|    0 |        52 | True      |   1231.5 |  2105.83 |       55 |            1180 |
 240|    0 |        53 | True      |   2052.5 |  2105.83 |       55 |            1078 |
 241|    0 |        54 | True      |    410.5 |   421.17 |       65 |             586 |
 242|    0 |        55 | True      |   1231.5 |   421.17 |       65 |             661 |
 243|    0 |        56 | True      |   2052.5 |   421.17 |       65 |             618 |
 244|    0 |        57 | True      |    410.5 |  1263.5  |       65 |            1038 |
 245|    0 |        58 | True      |   1231.5 |  1263.5  |       65 |            1129 |
 246|    0 |        59 | True      |   2052.5 |  1263.5  |       65 |            1035 |
 247|    0 |        60 | True      |    410.5 |  2105.83 |       65 |            1017 |
 248|    0 |        61 | True      |   1231.5 |  2105.83 |       65 |            1106 |
 249|    0 |        62 | True      |   2052.5 |  2105.83 |       65 |            1012 |
 250|    0 |        63 | True      |    410.5 |   421.17 |       75 |             517 |
 251|    0 |        64 | True      |   1231.5 |   421.17 |       75 |             566 |
 252|    0 |        65 | True      |   2052.5 |   421.17 |       75 |             539 |
 253|    0 |        66 | True      |    410.5 |  1263.5  |       75 |             989 |
 254|    0 |        67 | True      |   1231.5 |  1263.5  |       75 |            1051 |
 255|    0 |        68 | True      |   2052.5 |  1263.5  |       75 |             966 |
 256|    0 |        69 | True      |    410.5 |  2105.83 |       75 |             978 |
 257|    0 |        70 | True      |   1231.5 |  2105.83 |       75 |            1039 |
 258|    0 |        71 | True      |   2052.5 |  2105.83 |       75 |             954 |
 259|    0 |        72 | True      |    410.5 |   421.17 |       85 |             495 |
 260|    0 |        73 | True      |   1231.5 |   421.17 |       85 |             531 |
 261|    0 |        74 | True      |   2052.5 |   421.17 |       85 |             511 |
 262|    0 |        75 | True      |    410.5 |  1263.5  |       85 |            1022 |
 263|    0 |        76 | True      |   1231.5 |  1263.5  |       85 |            1073 |
 264|    0 |        77 | True      |   2052.5 |  1263.5  |       85 |             998 |
 265|    0 |        78 | True      |    410.5 |  2105.83 |       85 |            1014 |
 266|    0 |        79 | True      |   1231.5 |  2105.83 |       85 |            1065 |
 267|    0 |        80 | True      |   2052.5 |  2105.83 |       85 |             990 |
 268|    0 |        81 | True      |    410.5 |   421.17 |       95 |             536 |
 269|    0 |        82 | True      |   1231.5 |   421.17 |       95 |             577 |
 270|    0 |        83 | True      |   2052.5 |   421.17 |       95 |             558 |
 271|    0 |        84 | True      |    410.5 |  1263.5  |       95 |            1131 |
 272|    0 |        85 | True      |   1231.5 |  1263.5  |       95 |            1195 |
 273|    0 |        86 | True      |   2052.5 |  1263.5  |       95 |            1099 |
 274|    0 |        87 | True      |    410.5 |  2105.83 |       95 |            1122 |
 275|    0 |        88 | True      |   1231.5 |  2105.83 |       95 |            1186 |
 276|    0 |        89 | True      |   2052.5 |  2105.83 |       95 |            1090 |
 277|    0 |        90 | True      |    410.5 |   421.17 |      105 |             559 |
 278|    0 |        91 | True      |   1231.5 |   421.17 |      105 |             599 |
 279|    0 |        92 | True      |   2052.5 |   421.17 |      105 |             578 |
 280|    0 |        93 | True      |    410.5 |  1263.5  |      105 |            1198 |
 281|    0 |        94 | True      |   1231.5 |  1263.5  |      105 |            1266 |
 282|    0 |        95 | True      |   2052.5 |  1263.5  |      105 |            1167 |
 283|    0 |        96 | True      |    410.5 |  2105.83 |      105 |            1185 |
 284|    0 |        97 | True      |   1231.5 |  2105.83 |      105 |            1253 |
 285|    0 |        98 | True      |   2052.5 |  2105.83 |      105 |            1154 |
 286|    0 |        99 | True      |    410.5 |   421.17 |      115 |             592 |
 287|    0 |       100 | True      |   1231.5 |   421.17 |      115 |             644 |
 288|    0 |       101 | True      |   2052.5 |   421.17 |      115 |             623 |
 289|    0 |       102 | True      |    410.5 |  1263.5  |      115 |            1254 |
 290|    0 |       103 | True      |   1231.5 |  1263.5  |      115 |            1334 |
 291|    0 |       104 | True      |   2052.5 |  1263.5  |      115 |            1227 |
 292|    0 |       105 | True      |    410.5 |  2105.83 |      115 |            1241 |
 293|    0 |       106 | True      |   1231.5 |  2105.83 |      115 |            1321 |
 294|    0 |       107 | True      |   2052.5 |  2105.83 |      115 |            1214 |
 295|    0 |       108 | True      |    410.5 |   421.17 |      125 |             589 |
 296|    0 |       109 | True      |   1231.5 |   421.17 |      125 |             640 |
 297|    0 |       110 | True      |   2052.5 |   421.17 |      125 |             618 |
 298|    0 |       111 | True      |    410.5 |  1263.5  |      125 |            1284 |
 299|    0 |       112 | True      |   1231.5 |  1263.5  |      125 |            1361 |
 300|    0 |       113 | True      |   2052.5 |  1263.5  |      125 |            1257 |
 301|    0 |       114 | True      |    410.5 |  2105.83 |      125 |            1263 |
 302|    0 |       115 | True      |   1231.5 |  2105.83 |      125 |            1340 |
 303|    0 |       116 | True      |   2052.5 |  2105.83 |      125 |            1236 |
 304|    0 |       117 | True      |    410.5 |   421.17 |      135 |             625 |
 305|    0 |       118 | True      |   1231.5 |   421.17 |      135 |             673 |
 306|    0 |       119 | True      |   2052.5 |   421.17 |      135 |             650 |
 307|    0 |       120 | True      |    410.5 |  1263.5  |      135 |            1339 |
 308|    0 |       121 | True      |   1231.5 |  1263.5  |      135 |            1411 |
 309|    0 |       122 | True      |   2052.5 |  1263.5  |      135 |            1298 |
 310|    0 |       123 | True      |    410.5 |  2105.83 |      135 |            1310 |
 311|    0 |       124 | True      |   1231.5 |  2105.83 |      135 |            1382 |
 312|    0 |       125 | True      |   2052.5 |  2105.83 |      135 |            1269 |
 313|    0 |       126 | True      |    410.5 |   421.17 |      145 |             661 |
 314|    0 |       127 | True      |   1231.5 |   421.17 |      145 |             704 |
 315|    0 |       128 | True      |   2052.5 |   421.17 |      145 |             674 |
 316|    0 |       129 | True      |    410.5 |  1263.5  |      145 |            1380 |
 317|    0 |       130 | True      |   1231.5 |  1263.5  |      145 |            1452 |
 318|    0 |       131 | True      |   2052.5 |  1263.5  |      145 |            1329 |
 319|    0 |       132 | True      |    410.5 |  2105.83 |      145 |            1343 |
 320|    0 |       133 | True      |   1231.5 |  2105.83 |      145 |            1415 |
 321|    0 |       134 | True      |   2052.5 |  2105.83 |      145 |            1292 |
 322|    0 |       135 | True      |    410.5 |   421.17 |      155 |             696 |
 323|    0 |       136 | True      |   1231.5 |   421.17 |      155 |             732 |
 324|    0 |       137 | True      |   2052.5 |   421.17 |      155 |             693 |
 325|    0 |       138 | True      |    410.5 |  1263.5  |      155 |            1400 |
 326|    0 |       139 | True      |   1231.5 |  1263.5  |      155 |            1464 |
 327|    0 |       140 | True      |   2052.5 |  1263.5  |      155 |            1328 |
 328|    0 |       141 | True      |    410.5 |  2105.83 |      155 |            1351 |
 329|    0 |       142 | True      |   1231.5 |  2105.83 |      155 |            1415 |
 330|    0 |       143 | True      |   2052.5 |  2105.83 |      155 |            1279 |
 331|    0 |       144 | True      |    410.5 |   421.17 |      165 |             707 |
 332|    0 |       145 | True      |   1231.5 |   421.17 |      165 |             748 |
 333|    0 |       146 | True      |   2052.5 |   421.17 |      165 |             708 |
 334|    0 |       147 | True      |    410.5 |  1263.5  |      165 |            1401 |
 335|    0 |       148 | True      |   1231.5 |  1263.5  |      165 |            1474 |
 336|    0 |       149 | True      |   2052.5 |  1263.5  |      165 |            1339 |
 337|    0 |       150 | True      |    410.5 |  2105.83 |      165 |            1347 |
 338|    0 |       151 | True      |   1231.5 |  2105.83 |      165 |            1420 |
 339|    0 |       152 | True      |   2052.5 |  2105.83 |      165 |            1285 |
 340|    0 |       153 | True      |    410.5 |   421.17 |      175 |             716 |
 341|    0 |       154 | True      |   1231.5 |   421.17 |      175 |             751 |
 342|    0 |       155 | True      |   2052.5 |   421.17 |      175 |             706 |
 343|    0 |       156 | True      |    410.5 |  1263.5  |      175 |            1387 |
 344|    0 |       157 | True      |   1231.5 |  1263.5  |      175 |            1451 |
 345|    0 |       158 | True      |   2052.5 |  1263.5  |      175 |            1316 |
 346|    0 |       159 | True      |    410.5 |  2105.83 |      175 |            1327 |
 347|    0 |       160 | True      |   1231.5 |  2105.83 |      175 |            1391 |
 348|    0 |       161 | True      |   2052.5 |  2105.83 |      175 |            1256 |
 349|    0 |       162 | True      |    410.5 |   421.17 |      185 |             759 |
 350|    0 |       163 | True      |   1231.5 |   421.17 |      185 |             809 |
 351|    0 |       164 | True      |   2052.5 |   421.17 |      185 |             762 |
 352|    0 |       165 | True      |    410.5 |  1263.5  |      185 |            1408 |
 353|    0 |       166 | True      |   1231.5 |  1263.5  |      185 |            1491 |
 354|    0 |       167 | True      |   2052.5 |  1263.5  |      185 |            1362 |
 355|    0 |       168 | True      |    410.5 |  2105.83 |      185 |            1335 |
 356|    0 |       169 | True      |   1231.5 |  2105.83 |      185 |            1417 |
 357|    0 |       170 | True      |   2052.5 |  2105.83 |      185 |            1288 |
 358|    0 |       171 | True      |    410.5 |   421.17 |      195 |             803 |
 359|    0 |       172 | True      |   1231.5 |   421.17 |      195 |             871 |
 360|    0 |       173 | True      |   2052.5 |   421.17 |      195 |             819 |
 361|    0 |       174 | True      |    410.5 |  1263.5  |      195 |            1433 |
 362|    0 |       175 | True      |   1231.5 |  1263.5  |      195 |            1530 |
 363|    0 |       176 | True      |   2052.5 |  1263.5  |      195 |            1401 |
 364|    0 |       177 | True      |    410.5 |  2105.83 |      195 |            1336 |
 365|    0 |       178 | True      |   1231.5 |  2105.83 |      195 |            1427 |
 366|    0 |       179 | True      |   2052.5 |  2105.83 |      195 |            1298 |
 367|    0 |       180 | True      |    410.5 |   421.17 |      205 |             806 |
 368|    0 |       181 | True      |   1231.5 |   421.17 |      205 |             905 |
 369|    0 |       182 | True      |   2052.5 |   421.17 |      205 |             861 |
 370|    0 |       183 | True      |    410.5 |  1263.5  |      205 |            1404 |
 371|    0 |       184 | True      |   1231.5 |  1263.5  |      205 |            1536 |
 372|    0 |       185 | True      |   2052.5 |  1263.5  |      205 |            1425 |
 373|    0 |       186 | True      |    410.5 |  2105.83 |      205 |            1292 |
 374|    0 |       187 | True      |   1231.5 |  2105.83 |      205 |            1411 |
 375|    0 |       188 | True      |   2052.5 |  2105.83 |      205 |            1300 |
 376|    0 |       189 | True      |    410.5 |   421.17 |      215 |             812 |
 377|    0 |       190 | True      |   1231.5 |   421.17 |      215 |             922 |
 378|    0 |       191 | True      |   2052.5 |   421.17 |      215 |             887 |
 379|    0 |       192 | True      |    410.5 |  1263.5  |      215 |            1389 |
 380|    0 |       193 | True      |   1231.5 |  1263.5  |      215 |            1534 |
 381|    0 |       194 | True      |   2052.5 |  1263.5  |      215 |            1445 |
 382|    0 |       195 | True      |    410.5 |  2105.83 |      215 |            1259 |
 383|    0 |       196 | True      |   1231.5 |  2105.83 |      215 |            1385 |
 384|    0 |       197 | True      |   2052.5 |  2105.83 |      215 |            1296 |
 385|    0 |       198 | True      |    410.5 |   421.17 |      225 |             811 |
 386|    0 |       199 | True      |   1231.5 |   421.17 |      225 |             919 |
 387|    0 |       200 | True      |   2052.5 |   421.17 |      225 |             896 |
 388|    0 |       201 | True      |    410.5 |  1263.5  |      225 |            1344 |
 389|    0 |       202 | True      |   1231.5 |  1263.5  |      225 |            1488 |
 390|    0 |       203 | True      |   2052.5 |  1263.5  |      225 |            1422 |
 391|    0 |       204 | True      |    410.5 |  2105.83 |      225 |            1208 |
 392|    0 |       205 | True      |   1231.5 |  2105.83 |      225 |            1334 |
 393|    0 |       206 | True      |   2052.5 |  2105.83 |      225 |            1268 |
 394|    0 |       207 | True      |    410.5 |   421.17 |      235 |             819 |
 395|    0 |       208 | True      |   1231.5 |   421.17 |      235 |             910 |
 396|    0 |       209 | True      |   2052.5 |   421.17 |      235 |             891 |
 397|    0 |       210 | True      |    410.5 |  1263.5  |      235 |            1337 |
 398|    0 |       211 | True      |   1231.5 |  1263.5  |      235 |            1462 |
 399|    0 |       212 | True      |   2052.5 |  1263.5  |      235 |            1401 |
 400|    0 |       213 | True      |    410.5 |  2105.83 |      235 |            1199 |
 401|    0 |       214 | True      |   1231.5 |  2105.83 |      235 |            1309 |
 402|    0 |       215 | True      |   2052.5 |  2105.83 |      235 |            1248 |
 403|    0 |       216 | True      |    410.5 |   421.17 |      245 |             794 |
 404|    0 |       217 | True      |   1231.5 |   421.17 |      245 |             875 |
 405|    0 |       218 | True      |   2052.5 |   421.17 |      245 |             855 |
 406|    0 |       219 | True      |    410.5 |  1263.5  |      245 |            1285 |
 407|    0 |       220 | True      |   1231.5 |  1263.5  |      245 |            1393 |
 408|    0 |       221 | True      |   2052.5 |  1263.5  |      245 |            1343 |
 409|    0 |       222 | True      |    410.5 |  2105.83 |      245 |            1182 |
 410|    0 |       223 | True      |   1231.5 |  2105.83 |      245 |            1281 |
 411|    0 |       224 | True      |   2052.5 |  2105.83 |      245 |            1231 |
 412|    0 |       225 | True      |    410.5 |   421.17 |      255 |             755 |
 413|    0 |       226 | True      |   1231.5 |   421.17 |      255 |             835 |
 414|    0 |       227 | True      |   2052.5 |   421.17 |      255 |             811 |
 415|    0 |       228 | True      |    410.5 |  1263.5  |      255 |            1217 |
 416|    0 |       229 | True      |   1231.5 |  1263.5  |      255 |            1323 |
 417|    0 |       230 | True      |   2052.5 |  1263.5  |      255 |            1276 |
 418|    0 |       231 | True      |    410.5 |  2105.83 |      255 |            1145 |
 419|    0 |       232 | True      |   1231.5 |  2105.83 |      255 |            1242 |
 420|    0 |       233 | True      |   2052.5 |  2105.83 |      255 |            1195 |
 421|    0 |       234 | True      |    410.5 |   421.17 |      265 |             715 |
 422|    0 |       235 | True      |   1231.5 |   421.17 |      265 |             799 |
 423|    0 |       236 | True      |   2052.5 |   421.17 |      265 |             774 |
 424|    0 |       237 | True      |    410.5 |  1263.5  |      265 |            1150 |
 425|    0 |       238 | True      |   1231.5 |  1263.5  |      265 |            1255 |
 426|    0 |       239 | True      |   2052.5 |  1263.5  |      265 |            1214 |
 427|    0 |       240 | True      |    410.5 |  2105.83 |      265 |            1095 |
 428|    0 |       241 | True      |   1231.5 |  2105.83 |      265 |            1194 |
 429|    0 |       242 | True      |   2052.5 |  2105.83 |      265 |            1154 |
 430|    0 |       243 | True      |    410.5 |   421.17 |      275 |             697 |
 431|    0 |       244 | True      |   1231.5 |   421.17 |      275 |             780 |
 432|    0 |       245 | True      |   2052.5 |   421.17 |      275 |             758 |
 433|    0 |       246 | True      |    410.5 |  1263.5  |      275 |            1101 |
 434|    0 |       247 | True      |   1231.5 |  1263.5  |      275 |            1209 |
 435|    0 |       248 | True      |   2052.5 |  1263.5  |      275 |            1173 |
 436|    0 |       249 | True      |    410.5 |  2105.83 |      275 |            1058 |
 437|    0 |       250 | True      |   1231.5 |  2105.83 |      275 |            1161 |
 438|    0 |       251 | True      |   2052.5 |  2105.83 |      275 |            1126 |
 439|    0 |       252 | True      |    410.5 |   421.17 |      285 |             675 |
 440|    0 |       253 | True      |   1231.5 |   421.17 |      285 |             748 |
 441|    0 |       254 | True      |   2052.5 |   421.17 |      285 |             727 |
 442|    0 |       255 | True      |    410.5 |  1263.5  |      285 |            1069 |
 443|    0 |       256 | True      |   1231.5 |  1263.5  |      285 |            1172 |
 444|    0 |       257 | True      |   2052.5 |  1263.5  |      285 |            1140 |
 445|    0 |       258 | True      |    410.5 |  2105.83 |      285 |            1037 |
 446|    0 |       259 | True      |   1231.5 |  2105.83 |      285 |            1137 |
 447|    0 |       260 | True      |   2052.5 |  2105.83 |      285 |            1106 |
 448|    0 |       261 | True      |    410.5 |   421.17 |      295 |             667 |
 449|    0 |       262 | True      |   1231.5 |   421.17 |      295 |             735 |
 450|    0 |       263 | True      |   2052.5 |   421.17 |      295 |             715 |
 451|    0 |       264 | True      |    410.5 |  1263.5  |      295 |            1041 |
 452|    0 |       265 | True      |   1231.5 |  1263.5  |      295 |            1140 |
 453|    0 |       266 | True      |   2052.5 |  1263.5  |      295 |            1110 |
 454|    0 |       267 | True      |    410.5 |  2105.83 |      295 |            1025 |
 455|    0 |       268 | True      |   1231.5 |  2105.83 |      295 |            1122 |
 456|    0 |       269 | True      |   2052.5 |  2105.83 |      295 |            1092 |
 457|    0 |       270 | True      |    410.5 |   421.17 |      305 |             628 |
 458|    0 |       271 | True      |   1231.5 |   421.17 |      305 |             688 |
 459|    0 |       272 | True      |   2052.5 |   421.17 |      305 |             662 |
 460|    0 |       273 | True      |    410.5 |  1263.5  |      305 |             993 |
 461|    0 |       274 | True      |   1231.5 |  1263.5  |      305 |            1083 |
 462|    0 |       275 | True      |   2052.5 |  1263.5  |      305 |            1046 |
 463|    0 |       276 | True      |    410.5 |  2105.83 |      305 |             983 |
 464|    0 |       277 | True      |   1231.5 |  2105.83 |      305 |            1071 |
 465|    0 |       278 | True      |   2052.5 |  2105.83 |      305 |            1034 |
 466|    0 |       279 | True      |    410.5 |   421.17 |      315 |             596 |
 467|    0 |       280 | True      |   1231.5 |   421.17 |      315 |             659 |
 468|    0 |       281 | True      |   2052.5 |   421.17 |      315 |             634 |
 469|    0 |       282 | True      |    410.5 |  1263.5  |      315 |             943 |
 470|    0 |       283 | True      |   1231.5 |  1263.5  |      315 |            1036 |
 471|    0 |       284 | True      |   2052.5 |  1263.5  |      315 |            1001 |
 472|    0 |       285 | True      |    410.5 |  2105.83 |      315 |             937 |
 473|    0 |       286 | True      |   1231.5 |  2105.83 |      315 |            1030 |
 474|    0 |       287 | True      |   2052.5 |  2105.83 |      315 |             995 |
 475|    0 |       288 | True      |    410.5 |   421.17 |      325 |             566 |
 476|    0 |       289 | True      |   1231.5 |   421.17 |      325 |             622 |
 477|    0 |       290 | True      |   2052.5 |   421.17 |      325 |             599 |
 478|    0 |       291 | True      |    410.5 |  1263.5  |      325 |             905 |
 479|    0 |       292 | True      |   1231.5 |  1263.5  |      325 |             988 |
 480|    0 |       293 | True      |   2052.5 |  1263.5  |      325 |             955 |
 481|    0 |       294 | True      |    410.5 |  2105.83 |      325 |             900 |
 482|    0 |       295 | True      |   1231.5 |  2105.83 |      325 |             983 |
 483|    0 |       296 | True      |   2052.5 |  2105.83 |      325 |             950 |
 484|    0 |       297 | True      |    410.5 |   421.17 |      335 |             538 |
 485|    0 |       298 | True      |   1231.5 |   421.17 |      335 |             587 |
 486|    0 |       299 | True      |   2052.5 |   421.17 |      335 |             566 |
 487|    0 |       300 | True      |    410.5 |  1263.5  |      335 |             854 |
 488|    0 |       301 | True      |   1231.5 |  1263.5  |      335 |             932 |
 489|    0 |       302 | True      |   2052.5 |  1263.5  |      335 |             901 |
 490|    0 |       303 | True      |    410.5 |  2105.83 |      335 |             851 |
 491|    0 |       304 | True      |   1231.5 |  2105.83 |      335 |             929 |
 492|    0 |       305 | True      |   2052.5 |  2105.83 |      335 |             898 |
 493|    0 |       306 | True      |    410.5 |   421.17 |      345 |             499 |
 494|    0 |       307 | True      |   1231.5 |   421.17 |      345 |             535 |
 495|    0 |       308 | True      |   2052.5 |   421.17 |      345 |             517 |
 496|    0 |       309 | True      |    410.5 |  1263.5  |      345 |             797 |
 497|    0 |       310 | True      |   1231.5 |  1263.5  |      345 |             855 |
 498|    0 |       311 | True      |   2052.5 |  1263.5  |      345 |             828 |
 499|    0 |       312 | True      |    410.5 |  2105.83 |      345 |             797 |
 500|    0 |       313 | True      |   1231.5 |  2105.83 |      345 |             855 |
 501|    0 |       314 | True      |   2052.5 |  2105.83 |      345 |             828 |
 502|    0 |       315 | True      |    410.5 |   421.17 |      355 |             456 |
 503|    0 |       316 | True      |   1231.5 |   421.17 |      355 |             484 |
 504|    0 |       317 | True      |   2052.5 |   421.17 |      355 |             467 |
 505|    0 |       318 | True      |    410.5 |  1263.5  |      355 |             730 |
 506|    0 |       319 | True      |   1231.5 |  1263.5  |      355 |             783 |
 507|    0 |       320 | True      |   2052.5 |  1263.5  |      355 |             760 |
 508|    0 |       321 | True      |    410.5 |  2105.83 |      355 |             730 |
 509|    0 |       322 | True      |   1231.5 |  2105.83 |      355 |             783 |
 510|    0 |       323 | True      |   2052.5 |  2105.83 |      355 |             760 |
 511|    0 |       324 | True      |    410.5 |   421.17 |      365 |             428 |
 512|    0 |       325 | True      |   1231.5 |   421.17 |      365 |             455 |
 513|    0 |       326 | True      |   2052.5 |   421.17 |      365 |             441 |
 514|    0 |       327 | True      |    410.5 |  1263.5  |      365 |             692 |
 515|    0 |       328 | True      |   1231.5 |  1263.5  |      365 |             743 |
 516|    0 |       329 | True      |   2052.5 |  1263.5  |      365 |             725 |
 517|    0 |       330 | True      |    410.5 |  2105.83 |      365 |             692 |
 518|    0 |       331 | True      |   1231.5 |  2105.83 |      365 |             743 |
 519|    0 |       332 | True      |   2052.5 |  2105.83 |      365 |             725 |
 520|    0 |       333 | True      |    410.5 |   421.17 |      375 |             421 |
 521|    0 |       334 | True      |   1231.5 |   421.17 |      375 |             440 |
 522|    0 |       335 | True      |   2052.5 |   421.17 |      375 |             426 |
 523|    0 |       336 | True      |    410.5 |  1263.5  |      375 |             675 |
 524|    0 |       337 | True      |   1231.5 |  1263.5  |      375 |             722 |
 525|    0 |       338 | True      |   2052.5 |  1263.5  |      375 |             705 |
 526|    0 |       339 | True      |    410.5 |  2105.83 |      375 |             675 |
 527|    0 |       340 | True      |   1231.5 |  2105.83 |      375 |             722 |
 528|    0 |       341 | True      |   2052.5 |  2105.83 |      375 |             705 |
 529|    0 |       342 | True      |    410.5 |   421.17 |      385 |             363 |
 530|    0 |       343 | True      |   1231.5 |   421.17 |      385 |             377 |
 531|    0 |       344 | True      |   2052.5 |   421.17 |      385 |             367 |
 532|    0 |       345 | True      |    410.5 |  1263.5  |      385 |             571 |
 533|    0 |       346 | True      |   1231.5 |  1263.5  |      385 |             607 |
 534|    0 |       347 | True      |   2052.5 |  1263.5  |      385 |             596 |
 535|    0 |       348 | True      |    410.5 |  2105.83 |      385 |             571 |
 536|    0 |       349 | True      |   1231.5 |  2105.83 |      385 |             607 |
 537|    0 |       350 | True      |   2052.5 |  2105.83 |      385 |             596 |
 538|    0 |       351 | True      |    410.5 |   421.17 |      395 |             221 |
 539|    0 |       352 | True      |   1231.5 |   421.17 |      395 |             225 |
 540|    0 |       353 | True      |   2052.5 |   421.17 |      395 |             223 |
 541|    0 |       354 | True      |    410.5 |  1263.5  |      395 |             340 |
 542|    0 |       355 | True      |   1231.5 |  1263.5  |      395 |             356 |
 543|    0 |       356 | True      |   2052.5 |  1263.5  |      395 |             354 |
 544|    0 |       357 | True      |    410.5 |  2105.83 |      395 |             340 |
 545|    0 |       358 | True      |   1231.5 |  2105.83 |      395 |             356 |
 546|    0 |       359 | True      |   2052.5 |  2105.83 |      395 |             354 |
 547+------+-----------+-----------+----------+----------+----------+-----------------+
 548
 549
 550Timing information for reference profile formation
 551+-------------------+---------------+
 552| Read time         | 24.31 seconds |
 553| Extract time      | 0.47 seconds  |
 554| Pre-process time  | 0.02 seconds  |
 555| Process time      | 8.92 seconds  |
 556| Post-process time | 0.00 seconds  |
 557| Total time        | 33.87 seconds |
 558+-------------------+---------------+
 559
 560================================================================================
 561
 562Integrating reflections
 563
 564 Split 681 reflections overlapping job boundaries
 565
 566Memory situation report:
 567  Available system memory (excluding swap)          :128.5 GB
 568  Available swap memory                             :  7.7 GB
 569  Available system memory (including swap)          :136.2 GB
 570  Maximum memory for processing (including swap)    :122.6 GB
 571  Maximum memory for processing (excluding swap)    :115.7 GB
 572  no memory ulimit set
 573  Memory required per process                       :  0.3 GB
 574
 575Processing reflections in the following blocks of images:
 576
 577 block_size: Auto 
 578
 579+-----+---------+--------------+------------+--------------+------------+-----------------+
 580|   # |   Group |   Frame From |   Frame To |   Angle From |   Angle To |   # Reflections |
 581|-----+---------+--------------+------------+--------------+------------+-----------------|
 582|   0 |       0 |            1 |        109 |        216   |      270.5 |           52199 |
 583|   1 |       0 |           98 |        206 |        264.5 |      319   |           47641 |
 584|   2 |       0 |          195 |        303 |        313   |      367.5 |           47756 |
 585|   3 |       0 |          292 |        400 |        361.5 |      416   |           51458 |
 586+-----+---------+--------------+------------+--------------+------------+-----------------+
 587
 588 Using multiprocessing with 4 parallel job(s)
 589
 590
 591 Frames: 0 -> 109
 592
 593 Number of reflections
 594  Partial:     2535
 595  Full:        49664
 596  In ice ring: 0
 597  Integrate:   52199
 598  Total:       52199
 599
 600
 601 Frames: 97 -> 206
 602
 603 Number of reflections
 604  Partial:     340
 605  Full:        47301
 606  In ice ring: 0
 607  Integrate:   47641
 608  Total:       47641
 609
 610
 611 Frames: 194 -> 303
 612
 613 Number of reflections
 614  Partial:     338
 615  Full:        47418
 616  In ice ring: 0
 617  Integrate:   47756
 618  Total:       47756
 619
 620
 621 Frames: 291 -> 400
 622
 623 Number of reflections
 624  Partial:     2483
 625  Full:        48975
 626  In ice ring: 0
 627  Integrate:   51458
 628  Total:       51458
 629
 630
 631 Summary vs image number
 632+------+---------+----------+----------+----------+---------+---------+---------+-------+----------+----------+----------+-----------+
 633|   ID |   Image |   # full |   # part |   # over |   # ice |   # sum |   # prf |   Ibg |   I/sigI |   I/sigI |   CC prf |   RMSD XY |
 634|      |         |          |          |          |         |         |         |       |    (sum) |    (prf) |          |           |
 635|------+---------+----------+----------+----------+---------+---------+---------+-------+----------+----------+----------+-----------|
 636|    0 |       1 |        0 |     1469 |        0 |       0 |    1241 |     427 |  0.2  |     1.1  |     3.22 |     0.56 |      0.63 |
 637|    0 |       2 |        4 |      476 |        0 |       0 |     411 |     431 |  0.21 |     3.24 |     3.27 |     0.58 |      0.44 |
 638|    0 |       3 |      333 |      211 |        0 |       0 |     461 |     476 |  0.2  |     3    |     3.02 |     0.56 |      0.4  |
 639|    0 |       4 |      410 |       77 |        0 |       0 |     411 |     428 |  0.21 |     3.14 |     3.11 |     0.58 |      0.36 |
 640|    0 |       5 |      430 |       41 |        0 |       0 |     396 |     409 |  0.22 |     4.01 |     4.03 |     0.58 |      0.38 |
 641|    0 |       6 |      469 |       16 |        0 |       0 |     406 |     424 |  0.2  |     3.24 |     3.41 |     0.57 |      0.39 |
 642|    0 |       7 |      466 |       15 |        0 |       0 |     403 |     417 |  0.2  |     3.22 |     3.27 |     0.56 |      0.38 |
 643|    0 |       8 |      523 |       14 |        0 |       0 |     456 |     477 |  0.2  |     2.87 |     2.78 |     0.56 |      0.37 |
 644|    0 |       9 |      510 |        5 |        0 |       0 |     451 |     473 |  0.21 |     3.27 |     3.26 |     0.58 |      0.36 |
 645|    0 |      10 |      435 |        8 |        0 |       0 |     375 |     387 |  0.22 |     4.22 |     4.31 |     0.59 |      0.36 |
 646|    0 |      11 |      482 |        7 |        0 |       0 |     417 |     437 |  0.2  |     2.77 |     2.93 |     0.56 |      0.38 |
 647|    0 |      12 |      490 |        6 |        0 |       0 |     427 |     443 |  0.2  |     3.55 |     3.59 |     0.57 |      0.39 |
 648|    0 |      13 |      525 |        2 |        0 |       0 |     451 |     468 |  0.21 |     3.79 |     4.01 |     0.58 |      0.36 |
 649|    0 |      14 |      517 |        4 |        0 |       0 |     441 |     460 |  0.22 |     4.26 |     4.31 |     0.59 |      0.36 |
 650|    0 |      15 |      440 |        6 |        0 |       0 |     380 |     399 |  0.21 |     3.15 |     3.1  |     0.57 |      0.36 |
 651|    0 |      16 |      476 |        5 |        0 |       0 |     405 |     427 |  0.21 |     4.24 |     4.2  |     0.57 |      0.37 |
 652|    0 |      17 |      515 |        4 |        0 |       0 |     429 |     446 |  0.22 |     3.68 |     3.83 |     0.58 |      0.36 |
 653|    0 |      18 |      493 |        2 |        0 |       0 |     404 |     430 |  0.21 |     3.77 |     3.6  |     0.57 |      0.34 |
 654|    0 |      19 |      500 |        2 |        0 |       0 |     424 |     443 |  0.21 |     3.66 |     3.59 |     0.57 |      0.35 |
 655|    0 |      20 |      487 |        3 |        0 |       0 |     424 |     442 |  0.22 |     4.19 |     4.08 |     0.58 |      0.38 |
 656|    0 |      21 |      501 |        2 |        0 |       0 |     436 |     458 |  0.23 |     4.08 |     4.5  |     0.59 |      0.38 |
 657|    0 |      22 |      475 |        3 |        0 |       0 |     406 |     421 |  0.21 |     3.91 |     3.93 |     0.57 |      0.37 |
 658|    0 |      23 |      474 |        1 |        0 |       0 |     389 |     420 |  0.21 |     4.43 |     4.45 |     0.58 |      0.37 |
 659|    0 |      24 |      517 |        0 |        0 |       0 |     440 |     459 |  0.21 |     3.98 |     3.97 |     0.58 |      0.4  |
 660|    0 |      25 |      504 |        1 |        0 |       0 |     431 |     449 |  0.22 |     4.49 |     4.46 |     0.57 |      0.4  |
 661|    0 |      26 |      496 |        3 |        0 |       0 |     420 |     437 |  0.21 |     4.19 |     4.18 |     0.58 |      0.37 |
 662|    0 |      27 |      486 |        2 |        0 |       0 |     423 |     434 |  0.22 |     3.92 |     4.07 |     0.57 |      0.4  |
 663|    0 |      28 |      473 |        3 |        0 |       0 |     387 |     407 |  0.22 |     4.2  |     4.36 |     0.57 |      0.39 |
 664|    0 |      29 |      509 |        1 |        0 |       0 |     432 |     453 |  0.21 |     4.21 |     4.17 |     0.57 |      0.41 |
 665|    0 |      30 |      491 |        1 |        0 |       0 |     427 |     441 |  0.22 |     4.14 |     4.11 |     0.57 |      0.37 |
 666|    0 |      31 |      490 |        0 |        0 |       0 |     427 |     445 |  0.22 |     4.04 |     4.13 |     0.57 |      0.41 |
 667|    0 |      32 |      495 |        0 |        0 |       0 |     427 |     449 |  0.21 |     3.73 |     3.64 |     0.57 |      0.39 |
 668|    0 |      33 |      502 |        1 |        0 |       0 |     423 |     437 |  0.22 |     4.13 |     4.26 |     0.57 |      0.39 |
 669|    0 |      34 |      505 |        2 |        0 |       0 |     420 |     438 |  0.21 |     3.71 |     3.7  |     0.57 |      0.4  |
 670|    0 |      35 |      492 |        0 |        0 |       0 |     418 |     437 |  0.21 |     4.23 |     4.21 |     0.56 |      0.38 |
 671|    0 |      36 |      512 |        1 |        0 |       0 |     438 |     456 |  0.22 |     4.53 |     4.61 |     0.57 |      0.4  |
 672|    0 |      37 |      496 |        1 |        0 |       0 |     417 |     439 |  0.21 |     3.42 |     3.64 |     0.56 |      0.41 |
 673|    0 |      38 |      457 |        0 |        0 |       0 |     377 |     400 |  0.2  |     3.73 |     3.8  |     0.55 |      0.41 |
 674|    0 |      39 |      492 |        0 |        0 |       0 |     417 |     440 |  0.2  |     3.61 |     3.51 |     0.56 |      0.39 |
 675|    0 |      40 |      509 |        2 |        0 |       0 |     435 |     449 |  0.21 |     4.12 |     4.06 |     0.56 |      0.4  |
 676|    0 |      41 |      484 |        2 |        0 |       0 |     417 |     432 |  0.2  |     3.31 |     3.32 |     0.55 |      0.4  |
 677|    0 |      42 |      485 |        0 |        0 |       0 |     399 |     418 |  0.2  |     3.76 |     3.8  |     0.55 |      0.39 |
 678|    0 |      43 |      496 |        2 |        0 |       0 |     419 |     436 |  0.19 |     3.98 |     3.91 |     0.55 |      0.4  |
 679|    0 |      44 |      490 |        0 |        0 |       0 |     403 |     424 |  0.2  |     3.94 |     3.86 |     0.55 |      0.41 |
 680|    0 |      45 |      502 |        1 |        0 |       0 |     399 |     427 |  0.19 |     3.66 |     3.87 |     0.55 |      0.4  |
 681|    0 |      46 |      504 |        0 |        0 |       0 |     419 |     435 |  0.19 |     3.54 |     3.5  |     0.55 |      0.43 |
 682|    0 |      47 |      481 |        0 |        0 |       0 |     406 |     426 |  0.2  |     4.4  |     4.49 |     0.56 |      0.4  |
 683|    0 |      48 |      512 |        2 |        0 |       0 |     442 |     460 |  0.18 |     3.28 |     3.4  |     0.53 |      0.4  |
 684|    0 |      49 |      495 |        0 |        0 |       0 |     426 |     440 |  0.19 |     3.97 |     3.92 |     0.56 |      0.39 |
 685|    0 |      50 |      495 |        3 |        0 |       0 |     420 |     442 |  0.18 |     3.03 |     3.05 |     0.53 |      0.39 |
 686|    0 |      51 |      505 |        1 |        0 |       0 |     428 |     445 |  0.2  |     4.37 |     4.32 |     0.55 |      0.37 |
 687|    0 |      52 |      508 |        0 |        0 |       0 |     438 |     455 |  0.18 |     2.99 |     3.05 |     0.53 |      0.4  |
 688|    0 |      53 |      483 |        0 |        0 |       0 |     413 |     431 |  0.18 |     3.24 |     3.37 |     0.54 |      0.4  |
 689|    0 |      54 |      500 |        0 |        0 |       0 |     424 |     438 |  0.18 |     3.43 |     3.42 |     0.54 |      0.4  |
 690|    0 |      55 |      481 |        2 |        0 |       0 |     407 |     425 |  0.18 |     3.24 |     3.19 |     0.53 |      0.41 |
 691|    0 |      56 |      519 |        0 |        0 |       0 |     446 |     464 |  0.18 |     3.5  |     3.54 |     0.54 |      0.4  |
 692|    0 |      57 |      495 |        0 |        0 |       0 |     415 |     431 |  0.19 |     3.32 |     3.35 |     0.54 |      0.41 |
 693|    0 |      58 |      480 |        2 |        0 |       0 |     408 |     427 |  0.18 |     4.13 |     4.05 |     0.53 |      0.44 |
 694|    0 |      59 |      543 |        0 |        0 |       0 |     462 |     481 |  0.18 |     3.49 |     3.45 |     0.53 |      0.43 |
 695|    0 |      60 |      471 |        0 |        0 |       0 |     405 |     424 |  0.18 |     3.18 |     3.32 |     0.53 |      0.41 |
 696|    0 |      61 |      527 |        0 |        0 |       0 |     439 |     463 |  0.17 |     3.2  |     3.1  |     0.53 |      0.42 |
 697|    0 |      62 |      499 |        0 |        0 |       0 |     426 |     444 |  0.18 |     3.19 |     3.22 |     0.53 |      0.43 |
 698|    0 |      63 |      460 |        0 |        0 |       0 |     391 |     411 |  0.17 |     3.25 |     3.18 |     0.52 |      0.42 |
 699|    0 |      64 |      519 |        0 |        0 |       0 |     441 |     459 |  0.17 |     2.93 |     2.99 |     0.52 |      0.43 |
 700|    0 |      65 |      488 |        0 |        0 |       0 |     410 |     423 |  0.17 |     2.85 |     2.83 |     0.52 |      0.43 |
 701|    0 |      66 |      486 |        2 |        0 |       0 |     409 |     427 |  0.18 |     3.76 |     3.71 |     0.53 |      0.43 |
 702|    0 |      67 |      508 |        0 |        0 |       0 |     430 |     443 |  0.17 |     3.15 |     3.11 |     0.52 |      0.42 |
 703|    0 |      68 |      492 |        2 |        0 |       0 |     422 |     438 |  0.17 |     3.11 |     3.17 |     0.52 |      0.43 |
 704|    0 |      69 |      515 |        0 |        0 |       0 |     430 |     446 |  0.18 |     3.49 |     3.42 |     0.53 |      0.43 |
 705|    0 |      70 |      499 |        0 |        0 |       0 |     424 |     445 |  0.17 |     2.78 |     3    |     0.52 |      0.43 |
 706|    0 |      71 |      499 |        2 |        0 |       0 |     430 |     457 |  0.17 |     3.69 |     3.77 |     0.52 |      0.43 |
 707|    0 |      72 |      464 |        3 |        0 |       0 |     402 |     412 |  0.17 |     2.92 |     2.85 |     0.51 |      0.41 |
 708|    0 |      73 |      500 |        2 |        0 |       0 |     410 |     436 |  0.17 |     3.15 |     3.01 |     0.52 |      0.42 |
 709|    0 |      74 |      504 |        2 |        0 |       0 |     430 |     450 |  0.17 |     3.16 |     3.22 |     0.52 |      0.41 |
 710|    0 |      75 |      483 |        0 |        0 |       0 |     421 |     440 |  0.17 |     3.62 |     3.53 |     0.52 |      0.42 |
 711|    0 |      76 |      492 |        0 |        0 |       0 |     432 |     440 |  0.18 |     3.68 |     3.81 |     0.53 |      0.44 |
 712|    0 |      77 |      502 |       10 |        0 |       0 |     431 |     452 |  0.17 |     3.05 |     3.13 |     0.52 |      0.45 |
 713|    0 |      78 |      479 |        0 |        0 |       0 |     402 |     416 |  0.16 |     3.34 |     3.27 |     0.52 |      0.47 |
 714|    0 |      79 |      543 |        0 |        0 |       0 |     460 |     484 |  0.17 |     3.26 |     3.21 |     0.52 |      0.44 |
 715|    0 |      80 |      499 |        2 |        0 |       0 |     425 |     442 |  0.17 |     3.63 |     3.73 |     0.52 |      0.46 |
 716|    0 |      81 |      496 |        2 |        0 |       0 |     429 |     442 |  0.17 |     3.04 |     2.95 |     0.52 |      0.43 |
 717|    0 |      82 |      504 |        2 |        0 |       0 |     421 |     443 |  0.16 |     2.8  |     2.67 |     0.51 |      0.43 |
 718|    0 |      83 |      473 |        0 |        0 |       0 |     410 |     425 |  0.16 |     2.88 |     2.82 |     0.51 |      0.44 |
 719|    0 |      84 |      488 |        2 |        0 |       0 |     404 |     425 |  0.17 |     3.42 |     3.35 |     0.52 |      0.44 |
 720|    0 |      85 |      497 |        4 |        0 |       0 |     428 |     445 |  0.17 |     3.81 |     3.77 |     0.53 |      0.44 |
 721|    0 |      86 |      490 |        0 |        0 |       0 |     422 |     448 |  0.17 |     3.12 |     3.12 |     0.52 |      0.44 |
 722|    0 |      87 |      490 |        2 |        0 |       0 |     403 |     429 |  0.16 |     3.37 |     3.23 |     0.51 |      0.44 |
 723|    0 |      88 |      499 |        0 |        0 |       0 |     425 |     447 |  0.16 |     3.23 |     3.2  |     0.52 |      0.44 |
 724|    0 |      89 |      521 |        8 |        0 |       0 |     449 |     464 |  0.17 |     3.39 |     3.38 |     0.53 |      0.42 |
 725|    0 |      90 |      507 |       10 |        0 |       0 |     444 |     458 |  0.16 |     2.7  |     2.77 |     0.52 |      0.42 |
 726|    0 |      91 |      464 |        0 |        0 |       0 |     392 |     411 |  0.16 |     2.94 |     2.91 |     0.51 |      0.42 |
 727|    0 |      92 |      481 |        5 |        0 |       0 |     414 |     431 |  0.17 |     3.96 |     3.8  |     0.53 |      0.44 |
 728|    0 |      93 |      497 |        7 |        0 |       0 |     432 |     444 |  0.16 |     2.9  |     2.88 |     0.52 |      0.43 |
 729|    0 |      94 |      517 |        4 |        0 |       0 |     454 |     471 |  0.16 |     2.83 |     2.88 |     0.52 |      0.43 |
 730|    0 |      95 |      466 |       10 |        0 |       0 |     411 |     429 |  0.16 |     2.72 |     2.66 |     0.51 |      0.42 |
 731|    0 |      96 |      509 |        4 |        0 |       0 |     426 |     438 |  0.15 |     2.98 |     2.99 |     0.51 |      0.42 |
 732|    0 |      97 |      497 |       10 |        0 |       0 |     429 |     446 |  0.16 |     2.69 |     2.89 |     0.52 |      0.42 |
 733|    0 |      98 |      478 |        9 |        0 |       0 |     411 |     432 |  0.17 |     3.42 |     3.4  |     0.53 |      0.42 |
 734|    0 |      99 |      479 |        6 |        0 |       0 |     410 |     426 |  0.16 |     3.55 |     3.55 |     0.52 |      0.46 |
 735|    0 |     100 |      503 |       12 |        0 |       0 |     433 |     448 |  0.15 |     2.23 |     2.27 |     0.5  |      0.45 |
 736|    0 |     101 |      463 |       26 |        0 |       0 |     429 |     435 |  0.15 |     2.73 |     2.87 |     0.52 |      0.46 |
 737|    0 |     102 |      485 |       14 |        0 |       0 |     413 |     443 |  0.16 |     3.01 |     2.75 |     0.52 |      0.42 |
 738|    0 |     103 |      511 |       34 |        0 |       0 |     464 |     475 |  0.17 |     3.44 |     3.48 |     0.52 |      0.44 |
 739|    0 |     104 |      457 |       49 |        0 |       0 |     431 |     438 |  0.16 |     3.01 |     2.94 |     0.53 |      0.44 |
 740|    0 |     105 |      446 |       24 |        0 |       0 |     404 |     420 |  0.16 |     3.1  |     2.98 |     0.54 |      0.4  |
 741|    0 |     106 |      530 |       12 |        0 |       0 |     471 |     484 |  0.15 |     2.58 |     2.57 |     0.51 |      0.46 |
 742|    0 |     107 |      478 |       18 |        0 |       0 |     431 |     444 |  0.15 |     2.47 |     2.59 |     0.51 |      0.44 |
 743|    0 |     108 |      477 |       16 |        0 |       0 |     410 |     433 |  0.16 |     2.75 |     2.69 |     0.53 |      0.41 |
 744|    0 |     109 |      479 |       12 |        0 |       0 |     404 |     421 |  0.15 |     2.76 |     2.7  |     0.52 |      0.43 |
 745|    0 |     110 |      484 |       12 |        0 |       0 |     423 |     439 |  0.16 |     3.23 |     3.21 |     0.53 |      0.44 |
 746|    0 |     111 |      508 |        9 |        0 |       0 |     423 |     447 |  0.15 |     2.58 |     2.6  |     0.51 |      0.42 |
 747|    0 |     112 |      501 |        4 |        0 |       0 |     432 |     450 |  0.16 |     3.06 |     2.89 |     0.52 |      0.44 |
 748|    0 |     113 |      484 |        2 |        0 |       0 |     420 |     442 |  0.16 |     2.87 |     2.77 |     0.52 |      0.42 |
 749|    0 |     114 |      441 |        2 |        0 |       0 |     378 |     394 |  0.16 |     2.83 |     2.63 |     0.53 |      0.43 |
 750|    0 |     115 |      523 |        4 |        0 |       0 |     453 |     470 |  0.15 |     2.86 |     2.75 |     0.51 |      0.44 |
 751|    0 |     116 |      519 |        2 |        0 |       0 |     440 |     461 |  0.16 |     3.07 |     2.94 |     0.52 |      0.44 |
 752|    0 |     117 |      495 |        4 |        0 |       0 |     418 |     436 |  0.15 |     2.49 |     2.42 |     0.5  |      0.44 |
 753|    0 |     118 |      457 |        2 |        0 |       0 |     400 |     411 |  0.17 |     2.86 |     2.85 |     0.54 |      0.41 |
 754|    0 |     119 |      486 |        3 |        0 |       0 |     400 |     421 |  0.15 |     2.51 |     2.39 |     0.51 |      0.43 |
 755|    0 |     120 |      508 |        8 |        0 |       0 |     427 |     450 |  0.14 |     1.97 |     1.87 |     0.5  |      0.41 |
 756|    0 |     121 |      508 |        2 |        0 |       0 |     441 |     466 |  0.16 |     2.82 |     2.74 |     0.53 |      0.42 |
 757|    0 |     122 |      437 |        2 |        0 |       0 |     372 |     389 |  0.16 |     2.84 |     2.9  |     0.53 |      0.41 |
 758|    0 |     123 |      515 |        2 |        0 |       0 |     441 |     459 |  0.15 |     2.76 |     2.64 |     0.51 |      0.42 |
 759|    0 |     124 |      497 |        4 |        0 |       0 |     416 |     437 |  0.15 |     2.5  |     2.41 |     0.51 |      0.45 |
 760|    0 |     125 |      508 |        0 |        0 |       0 |     446 |     467 |  0.15 |     2.68 |     2.62 |     0.52 |      0.42 |
 761|    0 |     126 |      448 |        0 |        0 |       0 |     380 |     396 |  0.16 |     3.06 |     2.92 |     0.53 |      0.41 |
 762|    0 |     127 |      498 |        2 |        0 |       0 |     426 |     442 |  0.15 |     2.72 |     2.74 |     0.5  |      0.46 |
 763|    0 |     128 |      518 |        4 |        0 |       0 |     445 |     462 |  0.15 |     2.3  |     2.29 |     0.52 |      0.42 |
 764|    0 |     129 |      502 |        2 |        0 |       0 |     427 |     439 |  0.15 |     2.43 |     2.38 |     0.52 |      0.42 |
 765|    0 |     130 |      460 |        2 |        0 |       0 |     388 |     406 |  0.15 |     2.92 |     3.04 |     0.52 |      0.41 |
 766|    0 |     131 |      512 |        0 |        0 |       0 |     424 |     452 |  0.15 |     2.75 |     2.59 |     0.51 |      0.41 |
 767|    0 |     132 |      444 |        0 |        0 |       0 |     371 |     389 |  0.15 |     2.52 |     2.4  |     0.51 |      0.41 |
 768|    0 |     133 |      506 |        2 |        0 |       0 |     423 |     439 |  0.16 |     2.8  |     2.75 |     0.52 |      0.42 |
 769|    0 |     134 |      521 |        0 |        0 |       0 |     442 |     471 |  0.15 |     2.37 |     2.16 |     0.51 |      0.43 |
 770|    0 |     135 |      468 |        2 |        0 |       0 |     405 |     425 |  0.15 |     2.25 |     2.27 |     0.51 |      0.41 |
 771|    0 |     136 |      475 |        0 |        0 |       0 |     412 |     424 |  0.15 |     2.44 |     2.45 |     0.51 |      0.43 |
 772|    0 |     137 |      474 |        0 |        0 |       0 |     402 |     421 |  0.15 |     2.51 |     2.42 |     0.52 |      0.42 |
 773|    0 |     138 |      528 |        2 |        0 |       0 |     430 |     461 |  0.15 |     2.43 |     2.27 |     0.51 |      0.43 |
 774|    0 |     139 |      488 |        0 |        0 |       0 |     416 |     430 |  0.15 |     2.32 |     2.24 |     0.52 |      0.42 |
 775|    0 |     140 |      481 |        0 |        0 |       0 |     418 |     431 |  0.15 |     2.64 |     2.5  |     0.52 |      0.39 |
 776|    0 |     141 |      491 |        0 |        0 |       0 |     416 |     433 |  0.15 |     2.4  |     2.29 |     0.52 |      0.43 |
 777|    0 |     142 |      483 |        0 |        0 |       0 |     403 |     427 |  0.14 |     2.16 |     2.07 |     0.49 |      0.45 |
 778|    0 |     143 |      473 |        0 |        0 |       0 |     402 |     420 |  0.14 |     1.86 |     1.73 |     0.5  |      0.45 |
 779|    0 |     144 |      489 |        3 |        0 |       0 |     411 |     431 |  0.15 |     2.48 |     2.43 |     0.52 |      0.41 |
 780|    0 |     145 |      492 |        0 |        0 |       0 |     422 |     431 |  0.15 |     2.3  |     2.24 |     0.51 |      0.43 |
 781|    0 |     146 |      498 |        0 |        0 |       0 |     434 |     455 |  0.15 |     2.63 |     2.62 |     0.52 |      0.42 |
 782|    0 |     147 |      498 |        0 |        0 |       0 |     417 |     437 |  0.15 |     2.3  |     2.2  |     0.52 |      0.43 |
 783|    0 |     148 |      480 |        0 |        0 |       0 |     402 |     418 |  0.15 |     2.44 |     2.35 |     0.51 |      0.43 |
 784|    0 |     149 |      478 |        0 |        0 |       0 |     411 |     426 |  0.14 |     2.36 |     2.38 |     0.5  |      0.46 |
 785|    0 |     150 |      513 |        0 |        0 |       0 |     441 |     464 |  0.15 |     2.32 |     2.26 |     0.51 |      0.44 |
 786|    0 |     151 |      472 |        0 |        0 |       0 |     399 |     421 |  0.14 |     2.1  |     2.16 |     0.5  |      0.43 |
 787|    0 |     152 |      485 |        0 |        0 |       0 |     413 |     430 |  0.13 |     1.7  |     1.62 |     0.49 |      0.45 |
 788|    0 |     153 |      485 |        0 |        0 |       0 |     410 |     422 |  0.15 |     2.54 |     2.5  |     0.51 |      0.41 |
 789|    0 |     154 |      500 |        0 |        0 |       0 |     427 |     452 |  0.16 |     2.22 |     2.16 |     0.52 |      0.44 |
 790|    0 |     155 |      479 |        0 |        0 |       0 |     407 |     428 |  0.14 |     2.15 |     2.17 |     0.52 |      0.42 |
 791|    0 |     156 |      511 |        3 |        0 |       0 |     424 |     449 |  0.15 |     2.5  |     2.36 |     0.51 |      0.46 |
 792|    0 |     157 |      492 |        0 |        0 |       0 |     430 |     446 |  0.15 |     2.71 |     2.55 |     0.53 |      0.42 |
 793|    0 |     158 |      503 |        0 |        0 |       0 |     431 |     453 |  0.15 |     2.3  |     2.33 |     0.52 |      0.42 |
 794|    0 |     159 |      471 |        0 |        0 |       0 |     392 |     406 |  0.14 |     2.15 |     2.16 |     0.5  |      0.47 |
 795|    0 |     160 |      492 |        0 |        0 |       0 |     431 |     444 |  0.14 |     1.75 |     1.85 |     0.5  |      0.45 |
 796|    0 |     161 |      487 |        0 |        0 |       0 |     399 |     422 |  0.14 |     2.19 |     2.08 |     0.51 |      0.46 |
 797|    0 |     162 |      478 |        7 |        0 |       0 |     418 |     433 |  0.15 |     2.07 |     1.97 |     0.52 |      0.43 |
 798|    0 |     163 |      477 |        3 |        0 |       0 |     419 |     428 |  0.14 |     1.67 |     1.61 |     0.5  |      0.43 |
 799|    0 |     164 |      503 |        0 |        0 |       0 |     427 |     439 |  0.13 |     1.81 |     1.71 |     0.5  |      0.44 |
 800|    0 |     165 |      484 |        0 |        0 |       0 |     415 |     433 |  0.15 |     2.37 |     2.28 |     0.51 |      0.44 |
 801|    0 |     166 |      463 |        0 |        0 |       0 |     383 |     407 |  0.15 |     2.06 |     1.96 |     0.51 |      0.43 |
 802|    0 |     167 |      492 |        0 |        0 |       0 |     429 |     440 |  0.15 |     2.42 |     2.35 |     0.52 |      0.42 |
 803|    0 |     168 |      478 |        4 |        0 |       0 |     402 |     417 |  0.13 |     1.67 |     1.57 |     0.49 |      0.43 |
 804|    0 |     169 |      527 |        2 |        0 |       0 |     453 |     474 |  0.15 |     2.63 |     2.55 |     0.51 |      0.43 |
 805|    0 |     170 |      489 |        0 |        0 |       0 |     410 |     428 |  0.14 |     1.79 |     1.87 |     0.5  |      0.43 |
 806|    0 |     171 |      463 |        0 |        0 |       0 |     391 |     410 |  0.15 |     2.34 |     2.2  |     0.52 |      0.41 |
 807|    0 |     172 |      486 |        0 |        0 |       0 |     406 |     428 |  0.14 |     2.23 |     2.06 |     0.51 |      0.43 |
 808|    0 |     173 |      478 |        2 |        0 |       0 |     409 |     428 |  0.14 |     2.14 |     2.02 |     0.5  |      0.42 |
 809|    0 |     174 |      495 |        4 |        0 |       0 |     423 |     444 |  0.14 |     2.28 |     2.22 |     0.51 |      0.43 |
 810|    0 |     175 |      524 |        2 |        0 |       0 |     450 |     473 |  0.14 |     1.89 |     1.79 |     0.5  |      0.44 |
 811|    0 |     176 |      451 |        2 |        0 |       0 |     387 |     396 |  0.14 |     1.95 |     1.93 |     0.51 |      0.45 |
 812|    0 |     177 |      492 |        2 |        0 |       0 |     426 |     448 |  0.15 |     2.26 |     2.17 |     0.51 |      0.45 |
 813|    0 |     178 |      501 |        2 |        0 |       0 |     416 |     440 |  0.14 |     2.15 |     2.06 |     0.51 |      0.47 |
 814|    0 |     179 |      480 |        6 |        0 |       0 |     422 |     434 |  0.13 |     1.54 |     1.46 |     0.49 |      0.44 |
 815|    0 |     180 |      476 |        8 |        0 |       0 |     409 |     426 |  0.14 |     1.76 |     1.7  |     0.5  |      0.43 |
 816|    0 |     181 |      508 |        8 |        0 |       0 |     435 |     450 |  0.13 |     1.66 |     1.58 |     0.49 |      0.44 |
 817|    0 |     182 |      462 |        2 |        0 |       0 |     387 |     405 |  0.13 |     1.9  |     1.77 |     0.49 |      0.47 |
 818|    0 |     183 |      489 |        2 |        0 |       0 |     418 |     432 |  0.14 |     2.23 |     2.16 |     0.5  |      0.43 |
 819|    0 |     184 |      476 |        4 |        0 |       0 |     417 |     432 |  0.14 |     2.08 |     2    |     0.51 |      0.42 |
 820|    0 |     185 |      500 |        0 |        0 |       0 |     422 |     442 |  0.14 |     1.76 |     1.72 |     0.5  |      0.44 |
 821|    0 |     186 |      505 |        0 |        0 |       0 |     423 |     438 |  0.14 |     2.19 |     2.13 |     0.51 |      0.45 |
 822|    0 |     187 |      477 |        4 |        0 |       0 |     419 |     429 |  0.14 |     1.91 |     1.89 |     0.51 |      0.43 |
 823|    0 |     188 |      496 |        0 |        0 |       0 |     414 |     439 |  0.14 |     2.08 |     1.95 |     0.5  |      0.44 |
 824|    0 |     189 |      510 |        0 |        0 |       0 |     417 |     446 |  0.14 |     2.05 |     2    |     0.51 |      0.45 |
 825|    0 |     190 |      480 |        2 |        0 |       0 |     411 |     429 |  0.14 |     2.01 |     2    |     0.5  |      0.46 |
 826|    0 |     191 |      503 |        2 |        0 |       0 |     438 |     458 |  0.13 |     1.82 |     1.79 |     0.49 |      0.43 |
 827|    0 |     192 |      479 |        6 |        0 |       0 |     397 |     420 |  0.14 |     2.51 |     2.25 |     0.5  |      0.44 |
 828|    0 |     193 |      482 |        6 |        0 |       0 |     412 |     427 |  0.13 |     1.64 |     1.66 |     0.5  |      0.44 |
 829|    0 |     194 |      444 |       10 |        0 |       0 |     403 |     411 |  0.13 |     1.79 |     1.63 |     0.5  |      0.45 |
 830|    0 |     195 |      513 |        8 |        0 |       0 |     432 |     451 |  0.14 |     1.99 |     1.98 |     0.5  |      0.47 |
 831|    0 |     196 |      486 |       11 |        0 |       0 |     426 |     441 |  0.14 |     2.14 |     2.13 |     0.52 |      0.45 |
 832|    0 |     197 |      506 |       10 |        0 |       0 |     447 |     457 |  0.14 |     2.22 |     2.3  |     0.51 |      0.43 |
 833|    0 |     198 |      463 |       15 |        0 |       0 |     399 |     418 |  0.13 |     1.46 |     1.5  |     0.49 |      0.46 |
 834|    0 |     199 |      479 |       17 |        0 |       0 |     426 |     438 |  0.14 |     1.86 |     1.83 |     0.5  |      0.47 |
 835|    0 |     200 |      467 |       27 |        0 |       0 |     420 |     425 |  0.13 |     1.52 |     1.53 |     0.5  |      0.45 |
 836|    0 |     201 |      454 |       48 |        0 |       0 |     420 |     434 |  0.13 |     2.12 |     2.24 |     0.5  |      0.45 |
 837|    0 |     202 |      473 |       28 |        0 |       0 |     429 |     447 |  0.14 |     2.09 |     2.02 |     0.52 |      0.46 |
 838|    0 |     203 |      527 |       24 |        0 |       0 |     453 |     483 |  0.14 |     2.48 |     2.33 |     0.52 |      0.43 |
 839|    0 |     204 |      472 |       12 |        0 |       0 |     414 |     430 |  0.13 |     1.66 |     1.66 |     0.49 |      0.45 |
 840|    0 |     205 |      482 |       26 |        0 |       0 |     430 |     454 |  0.14 |     2.23 |     2.22 |     0.51 |      0.44 |
 841|    0 |     206 |      488 |       14 |        0 |       0 |     416 |     433 |  0.13 |     1.46 |     1.6  |     0.49 |      0.46 |
 842|    0 |     207 |      477 |        6 |        0 |       0 |     420 |     439 |  0.13 |     1.81 |     1.69 |     0.5  |      0.44 |
 843|    0 |     208 |      469 |        6 |        0 |       0 |     398 |     418 |  0.13 |     1.4  |     1.35 |     0.49 |      0.46 |
 844|    0 |     209 |      490 |       10 |        0 |       0 |     433 |     445 |  0.14 |     2.18 |     2.09 |     0.52 |      0.45 |
 845|    0 |     210 |      513 |       14 |        0 |       0 |     453 |     472 |  0.13 |     1.82 |     1.72 |     0.5  |      0.44 |
 846|    0 |     211 |      495 |        4 |        0 |       0 |     425 |     444 |  0.14 |     2.01 |     2.02 |     0.5  |      0.43 |
 847|    0 |     212 |      471 |        8 |        0 |       0 |     412 |     421 |  0.13 |     1.69 |     1.65 |     0.49 |      0.45 |
 848|    0 |     213 |      474 |        6 |        0 |       0 |     410 |     427 |  0.14 |     2.37 |     2.31 |     0.51 |      0.43 |
 849|    0 |     214 |      499 |        6 |        0 |       0 |     421 |     448 |  0.14 |     2.17 |     2.06 |     0.51 |      0.47 |
 850|    0 |     215 |      511 |        0 |        0 |       0 |     430 |     449 |  0.13 |     1.97 |     1.87 |     0.5  |      0.47 |
 851|    0 |     216 |      473 |        0 |        0 |       0 |     391 |     413 |  0.13 |     1.71 |     1.71 |     0.49 |      0.47 |
 852|    0 |     217 |      466 |        2 |        0 |       0 |     416 |     428 |  0.14 |     1.95 |     2    |     0.5  |      0.44 |
 853|    0 |     218 |      509 |        0 |        0 |       0 |     426 |     452 |  0.13 |     1.59 |     1.51 |     0.5  |      0.45 |
 854|    0 |     219 |      507 |        2 |        0 |       0 |     427 |     442 |  0.13 |     1.8  |     1.77 |     0.49 |      0.47 |
 855|    0 |     220 |      490 |        2 |        0 |       0 |     415 |     428 |  0.14 |     1.98 |     1.95 |     0.5  |      0.45 |
 856|    0 |     221 |      458 |        2 |        0 |       0 |     387 |     409 |  0.14 |     2.34 |     2.22 |     0.51 |      0.45 |
 857|    0 |     222 |      495 |        6 |        0 |       0 |     429 |     449 |  0.14 |     1.88 |     1.82 |     0.51 |      0.44 |
 858|    0 |     223 |      500 |        2 |        0 |       0 |     429 |     455 |  0.13 |     1.84 |     1.71 |     0.5  |      0.46 |
 859|    0 |     224 |      479 |        0 |        0 |       0 |     396 |     418 |  0.13 |     1.8  |     1.69 |     0.49 |      0.46 |
 860|    0 |     225 |      456 |        0 |        0 |       0 |     396 |     407 |  0.14 |     2.11 |     2.04 |     0.51 |      0.45 |
 861|    0 |     226 |      526 |        0 |        0 |       0 |     452 |     467 |  0.14 |     1.8  |     1.82 |     0.51 |      0.44 |
 862|    0 |     227 |      498 |        0 |        0 |       0 |     415 |     439 |  0.14 |     2.01 |     1.92 |     0.5  |      0.45 |
 863|    0 |     228 |      483 |        0 |        0 |       0 |     413 |     428 |  0.13 |     2    |     1.85 |     0.5  |      0.45 |
 864|    0 |     229 |      487 |        0 |        0 |       0 |     415 |     434 |  0.13 |     1.75 |     1.72 |     0.49 |      0.45 |
 865|    0 |     230 |      542 |        0 |        0 |       0 |     442 |     470 |  0.13 |     1.9  |     1.81 |     0.5  |      0.43 |
 866|    0 |     231 |      450 |        2 |        0 |       0 |     390 |     405 |  0.14 |     2.14 |     2.2  |     0.51 |      0.43 |
 867|    0 |     232 |      464 |        2 |        0 |       0 |     401 |     416 |  0.14 |     2.1  |     2.1  |     0.5  |      0.46 |
 868|    0 |     233 |      497 |        2 |        0 |       0 |     429 |     455 |  0.14 |     1.95 |     1.88 |     0.5  |      0.46 |
 869|    0 |     234 |      487 |        0 |        0 |       0 |     414 |     431 |  0.13 |     1.62 |     1.68 |     0.49 |      0.47 |
 870|    0 |     235 |      480 |        4 |        0 |       0 |     408 |     422 |  0.14 |     1.93 |     1.83 |     0.5  |      0.45 |
 871|    0 |     236 |      548 |        0 |        0 |       0 |     447 |     468 |  0.13 |     1.48 |     1.34 |     0.49 |      0.46 |
 872|    0 |     237 |      482 |        0 |        0 |       0 |     421 |     440 |  0.13 |     1.85 |     1.81 |     0.5  |      0.46 |
 873|    0 |     238 |      464 |        0 |        0 |       0 |     400 |     414 |  0.14 |     1.73 |     1.64 |     0.49 |      0.44 |
 874|    0 |     239 |      472 |        0 |        0 |       0 |     397 |     417 |  0.14 |     2.18 |     2.06 |     0.51 |      0.45 |
 875|    0 |     240 |      507 |        0 |        0 |       0 |     427 |     446 |  0.14 |     2.11 |     1.98 |     0.5  |      0.43 |
 876|    0 |     241 |      474 |        0 |        0 |       0 |     420 |     433 |  0.14 |     1.98 |     1.87 |     0.5  |      0.42 |
 877|    0 |     242 |      511 |        2 |        0 |       0 |     426 |     459 |  0.13 |     2.27 |     2.16 |     0.49 |      0.46 |
 878|    0 |     243 |      527 |        0 |        0 |       0 |     429 |     452 |  0.14 |     2.07 |     1.94 |     0.51 |      0.43 |
 879|    0 |     244 |      472 |        2 |        0 |       0 |     403 |     420 |  0.13 |     1.62 |     1.6  |     0.49 |      0.46 |
 880|    0 |     245 |      464 |        0 |        0 |       0 |     396 |     417 |  0.14 |     2.11 |     2.07 |     0.5  |      0.48 |
 881|    0 |     246 |      496 |        0 |        0 |       0 |     418 |     427 |  0.14 |     1.87 |     1.83 |     0.5  |      0.45 |
 882|    0 |     247 |      509 |        0 |        0 |       0 |     431 |     453 |  0.13 |     1.67 |     1.55 |     0.49 |      0.46 |
 883|    0 |     248 |      494 |        0 |        0 |       0 |     410 |     431 |  0.14 |     2.03 |     1.91 |     0.5  |      0.44 |
 884|    0 |     249 |      467 |        3 |        0 |       0 |     396 |     414 |  0.14 |     1.99 |     2    |     0.5  |      0.47 |
 885|    0 |     250 |      490 |        0 |        0 |       0 |     427 |     445 |  0.13 |     1.74 |     1.65 |     0.49 |      0.43 |
 886|    0 |     251 |      485 |        0 |        0 |       0 |     408 |     423 |  0.13 |     1.97 |     1.93 |     0.49 |      0.47 |
 887|    0 |     252 |      512 |        0 |        0 |       0 |     435 |     458 |  0.14 |     2.11 |     2.12 |     0.51 |      0.44 |
 888|    0 |     253 |      485 |        0 |        0 |       0 |     408 |     432 |  0.13 |     1.77 |     1.69 |     0.49 |      0.46 |
 889|    0 |     254 |      491 |        0 |        0 |       0 |     417 |     435 |  0.14 |     1.91 |     1.83 |     0.5  |      0.44 |
 890|    0 |     255 |      484 |        0 |        0 |       0 |     407 |     432 |  0.14 |     1.88 |     1.78 |     0.5  |      0.43 |
 891|    0 |     256 |      526 |        0 |        0 |       0 |     447 |     468 |  0.13 |     1.74 |     1.67 |     0.49 |      0.46 |
 892|    0 |     257 |      472 |        3 |        0 |       0 |     396 |     420 |  0.14 |     1.96 |     1.87 |     0.5  |      0.45 |
 893|    0 |     258 |      494 |        4 |        0 |       0 |     407 |     432 |  0.14 |     2.09 |     2.01 |     0.51 |      0.42 |
 894|    0 |     259 |      482 |        0 |        0 |       0 |     413 |     432 |  0.14 |     2.09 |     1.99 |     0.49 |      0.45 |
 895|    0 |     260 |      521 |        0 |        0 |       0 |     457 |     475 |  0.14 |     2.01 |     1.9  |     0.5  |      0.43 |
 896|    0 |     261 |      468 |        0 |        0 |       0 |     401 |     415 |  0.12 |     1.59 |     1.52 |     0.47 |      0.46 |
 897|    0 |     262 |      492 |        0 |        0 |       0 |     414 |     429 |  0.14 |     1.97 |     1.91 |     0.5  |      0.46 |
 898|    0 |     263 |      473 |        4 |        0 |       0 |     397 |     414 |  0.14 |     2.32 |     2.18 |     0.51 |      0.43 |
 899|    0 |     264 |      497 |        4 |        0 |       0 |     423 |     440 |  0.13 |     1.47 |     1.37 |     0.48 |      0.46 |
 900|    0 |     265 |      487 |        0 |        0 |       0 |     424 |     437 |  0.14 |     1.88 |     1.85 |     0.49 |      0.45 |
 901|    0 |     266 |      496 |        0 |        0 |       0 |     418 |     436 |  0.14 |     2.14 |     2.05 |     0.51 |      0.43 |
 902|    0 |     267 |      505 |        0 |        0 |       0 |     428 |     452 |  0.14 |     1.85 |     1.77 |     0.49 |      0.45 |
 903|    0 |     268 |      484 |        0 |        0 |       0 |     401 |     423 |  0.13 |     1.79 |     1.65 |     0.49 |      0.46 |
 904|    0 |     269 |      492 |        6 |        0 |       0 |     422 |     438 |  0.14 |     2.03 |     1.89 |     0.5  |      0.43 |
 905|    0 |     270 |      458 |        2 |        0 |       0 |     396 |     412 |  0.14 |     1.93 |     1.86 |     0.5  |      0.47 |
 906|    0 |     271 |      515 |        3 |        0 |       0 |     444 |     461 |  0.13 |     1.6  |     1.59 |     0.48 |      0.46 |
 907|    0 |     272 |      488 |        0 |        0 |       0 |     422 |     442 |  0.14 |     2.01 |     1.95 |     0.5  |      0.46 |
 908|    0 |     273 |      486 |        0 |        0 |       0 |     401 |     429 |  0.15 |     2.06 |     1.96 |     0.51 |      0.41 |
 909|    0 |     274 |      494 |        0 |        0 |       0 |     406 |     417 |  0.13 |     1.58 |     1.53 |     0.48 |      0.48 |
 910|    0 |     275 |      489 |        0 |        0 |       0 |     422 |     439 |  0.13 |     1.82 |     1.76 |     0.49 |      0.44 |
 911|    0 |     276 |      469 |        2 |        0 |       0 |     408 |     424 |  0.14 |     1.92 |     1.86 |     0.5  |      0.45 |
 912|    0 |     277 |      500 |        2 |        0 |       0 |     427 |     444 |  0.14 |     2.04 |     1.87 |     0.49 |      0.45 |
 913|    0 |     278 |      475 |        0 |        0 |       0 |     408 |     421 |  0.14 |     1.89 |     1.91 |     0.49 |      0.45 |
 914|    0 |     279 |      488 |        4 |        0 |       0 |     415 |     431 |  0.15 |     2.01 |     1.94 |     0.51 |      0.43 |
 915|    0 |     280 |      497 |        2 |        0 |       0 |     423 |     445 |  0.14 |     1.89 |     1.78 |     0.49 |      0.45 |
 916|    0 |     281 |      514 |        2 |        0 |       0 |     444 |     463 |  0.14 |     2.04 |     1.97 |     0.5  |      0.45 |
 917|    0 |     282 |      484 |        2 |        0 |       0 |     412 |     432 |  0.15 |     2.17 |     2.09 |     0.52 |      0.44 |
 918|    0 |     283 |      506 |        2 |        0 |       0 |     427 |     450 |  0.14 |     2.02 |     2.09 |     0.49 |      0.44 |
 919|    0 |     284 |      505 |        7 |        0 |       0 |     437 |     452 |  0.15 |     2.34 |     2.27 |     0.51 |      0.46 |
 920|    0 |     285 |      477 |        4 |        0 |       0 |     412 |     430 |  0.14 |     2.13 |     2.04 |     0.5  |      0.43 |
 921|    0 |     286 |      511 |        4 |        0 |       0 |     429 |     457 |  0.14 |     1.94 |     1.85 |     0.5  |      0.45 |
 922|    0 |     287 |      463 |        7 |        0 |       0 |     410 |     423 |  0.14 |     1.68 |     1.78 |     0.5  |      0.46 |
 923|    0 |     288 |      499 |        6 |        0 |       0 |     432 |     444 |  0.14 |     2    |     2.01 |     0.5  |      0.44 |
 924|    0 |     289 |      468 |        8 |        0 |       0 |     408 |     419 |  0.15 |     2.2  |     2.1  |     0.5  |      0.44 |
 925|    0 |     290 |      494 |       10 |        0 |       0 |     417 |     430 |  0.14 |     1.74 |     1.74 |     0.5  |      0.44 |
 926|    0 |     291 |      483 |        9 |        0 |       0 |     411 |     429 |  0.15 |     1.89 |     1.81 |     0.5  |      0.43 |
 927|    0 |     292 |      510 |        4 |        0 |       0 |     441 |     466 |  0.15 |     2.02 |     1.99 |     0.5  |      0.44 |
 928|    0 |     293 |      461 |        6 |        0 |       0 |     395 |     411 |  0.14 |     2.04 |     1.99 |     0.5  |      0.43 |
 929|    0 |     294 |      515 |       15 |        0 |       0 |     444 |     455 |  0.15 |     2.11 |     1.83 |     0.51 |      0.44 |
 930|    0 |     295 |      451 |       26 |        0 |       0 |     404 |     416 |  0.15 |     2.26 |     2.26 |     0.51 |      0.44 |
 931|    0 |     296 |      486 |       26 |        0 |       0 |     426 |     445 |  0.14 |     1.77 |     1.68 |     0.49 |      0.44 |
 932|    0 |     297 |      481 |       34 |        0 |       0 |     438 |     441 |  0.15 |     2.08 |     1.98 |     0.5  |      0.42 |
 933|    0 |     298 |      472 |       34 |        0 |       0 |     424 |     440 |  0.15 |     1.95 |     2.01 |     0.51 |      0.42 |
 934|    0 |     299 |      483 |       20 |        0 |       0 |     421 |     438 |  0.16 |     2.14 |     2.03 |     0.51 |      0.43 |
 935|    0 |     300 |      464 |       22 |        0 |       0 |     416 |     435 |  0.15 |     1.94 |     1.83 |     0.5  |      0.44 |
 936|    0 |     301 |      496 |       30 |        0 |       0 |     445 |     470 |  0.14 |     2.04 |     1.98 |     0.5  |      0.44 |
 937|    0 |     302 |      503 |       20 |        0 |       0 |     438 |     462 |  0.15 |     1.82 |     1.73 |     0.51 |      0.43 |
 938|    0 |     303 |      456 |       10 |        0 |       0 |     401 |     416 |  0.15 |     1.92 |     1.8  |     0.51 |      0.45 |
 939|    0 |     304 |      469 |        4 |        0 |       0 |     410 |     426 |  0.15 |     2.28 |     2.1  |     0.51 |      0.42 |
 940|    0 |     305 |      508 |       10 |        0 |       0 |     442 |     457 |  0.15 |     2.31 |     2.21 |     0.51 |      0.4  |
 941|    0 |     306 |      472 |        8 |        0 |       0 |     414 |     430 |  0.16 |     2    |     1.88 |     0.51 |      0.42 |
 942|    0 |     307 |      488 |        2 |        0 |       0 |     413 |     426 |  0.15 |     2.31 |     2.17 |     0.51 |      0.43 |
 943|    0 |     308 |      510 |        2 |        0 |       0 |     432 |     453 |  0.15 |     2.18 |     2.03 |     0.51 |      0.44 |
 944|    0 |     309 |      495 |        6 |        0 |       0 |     430 |     450 |  0.15 |     2.02 |     1.98 |     0.5  |      0.41 |
 945|    0 |     310 |      498 |        8 |        0 |       0 |     431 |     450 |  0.15 |     1.68 |     1.64 |     0.49 |      0.44 |
 946|    0 |     311 |      461 |        2 |        0 |       0 |     390 |     409 |  0.15 |     2.15 |     2.05 |     0.5  |      0.43 |
 947|    0 |     312 |      513 |        4 |        0 |       0 |     440 |     464 |  0.17 |     2.73 |     2.66 |     0.53 |      0.41 |
 948|    0 |     313 |      476 |        7 |        0 |       0 |     398 |     417 |  0.15 |     1.93 |     1.82 |     0.49 |      0.43 |
 949|    0 |     314 |      502 |        0 |        0 |       0 |     426 |     444 |  0.14 |     1.89 |     1.77 |     0.49 |      0.42 |
 950|    0 |     315 |      476 |        2 |        0 |       0 |     407 |     426 |  0.15 |     1.79 |     1.72 |     0.5  |      0.44 |
 951|    0 |     316 |      489 |        0 |        0 |       0 |     421 |     435 |  0.17 |     3.19 |     3.06 |     0.53 |      0.41 |
 952|    0 |     317 |      477 |        0 |        0 |       0 |     408 |     421 |  0.16 |     2.43 |     2.3  |     0.51 |      0.41 |
 953|    0 |     318 |      516 |        0 |        0 |       0 |     450 |     471 |  0.16 |     1.95 |     1.86 |     0.51 |      0.43 |
 954|    0 |     319 |      495 |        4 |        0 |       0 |     408 |     434 |  0.16 |     2.32 |     2.11 |     0.51 |      0.42 |
 955|    0 |     320 |      482 |        2 |        0 |       0 |     411 |     426 |  0.16 |     2.64 |     2.53 |     0.51 |      0.42 |
 956|    0 |     321 |      490 |        2 |        0 |       0 |     423 |     444 |  0.16 |     2.61 |     2.46 |     0.52 |      0.41 |
 957|    0 |     322 |      490 |        0 |        0 |       0 |     406 |     426 |  0.15 |     1.76 |     1.77 |     0.5  |      0.41 |
 958|    0 |     323 |      467 |        0 |        0 |       0 |     403 |     420 |  0.15 |     2.2  |     2.12 |     0.5  |      0.44 |
 959|    0 |     324 |      514 |        4 |        0 |       0 |     427 |     451 |  0.17 |     2.47 |     2.29 |     0.52 |      0.4  |
 960|    0 |     325 |      489 |        0 |        0 |       0 |     423 |     440 |  0.16 |     2.07 |     1.9  |     0.5  |      0.42 |
 961|    0 |     326 |      499 |        0 |        0 |       0 |     423 |     436 |  0.17 |     2.78 |     2.71 |     0.53 |      0.41 |
 962|    0 |     327 |      493 |        0 |        0 |       0 |     426 |     447 |  0.16 |     2.52 |     2.45 |     0.51 |      0.42 |
 963|    0 |     328 |      486 |        0 |        0 |       0 |     403 |     420 |  0.15 |     2.01 |     1.86 |     0.5  |      0.44 |
 964|    0 |     329 |      486 |        2 |        0 |       0 |     411 |     433 |  0.16 |     2.59 |     2.41 |     0.52 |      0.41 |
 965|    0 |     330 |      495 |        2 |        0 |       0 |     431 |     455 |  0.18 |     2.63 |     2.45 |     0.52 |      0.4  |
 966|    0 |     331 |      500 |        0 |        0 |       0 |     420 |     446 |  0.16 |     2.61 |     2.49 |     0.51 |      0.43 |
 967|    0 |     332 |      485 |        0 |        0 |       0 |     409 |     432 |  0.17 |     2.54 |     2.42 |     0.52 |      0.41 |
 968|    0 |     333 |      488 |        3 |        0 |       0 |     403 |     425 |  0.17 |     2.47 |     2.38 |     0.52 |      0.4  |
 969|    0 |     334 |      487 |        4 |        0 |       0 |     413 |     436 |  0.16 |     2.43 |     2.32 |     0.51 |      0.42 |
 970|    0 |     335 |      519 |        0 |        0 |       0 |     438 |     458 |  0.18 |     2.66 |     2.57 |     0.53 |      0.39 |
 971|    0 |     336 |      468 |        3 |        0 |       0 |     406 |     423 |  0.18 |     2.72 |     2.62 |     0.53 |      0.41 |
 972|    0 |     337 |      470 |        0 |        0 |       0 |     410 |     425 |  0.18 |     2.6  |     2.62 |     0.53 |      0.4  |
 973|    0 |     338 |      543 |        0 |        0 |       0 |     466 |     485 |  0.17 |     2.18 |     2.06 |     0.52 |      0.41 |
 974|    0 |     339 |      485 |        0 |        0 |       0 |     407 |     422 |  0.18 |     2.16 |     2.11 |     0.52 |      0.4  |
 975|    0 |     340 |      470 |        0 |        0 |       0 |     400 |     418 |  0.18 |     2.44 |     2.33 |     0.53 |      0.41 |
 976|    0 |     341 |      478 |        2 |        0 |       0 |     414 |     436 |  0.17 |     2.37 |     2.23 |     0.51 |      0.4  |
 977|    0 |     342 |      501 |        2 |        0 |       0 |     423 |     442 |  0.18 |     2.16 |     2.12 |     0.53 |      0.38 |
 978|    0 |     343 |      497 |        0 |        0 |       0 |     423 |     442 |  0.18 |     2.59 |     2.67 |     0.53 |      0.39 |
 979|    0 |     344 |      496 |        0 |        0 |       0 |     405 |     422 |  0.18 |     2.3  |     2.3  |     0.52 |      0.41 |
 980|    0 |     345 |      459 |        0 |        0 |       0 |     388 |     409 |  0.18 |     2.78 |     2.71 |     0.53 |      0.4  |
 981|    0 |     346 |      501 |        0 |        0 |       0 |     425 |     444 |  0.19 |     2.79 |     2.7  |     0.53 |      0.38 |
 982|    0 |     347 |      500 |        2 |        0 |       0 |     426 |     445 |  0.18 |     2.3  |     2.14 |     0.52 |      0.39 |
 983|    0 |     348 |      485 |        0 |        0 |       0 |     412 |     432 |  0.18 |     2.57 |     2.45 |     0.52 |      0.39 |
 984|    0 |     349 |      479 |        0 |        0 |       0 |     400 |     418 |  0.19 |     3.13 |     2.89 |     0.53 |      0.38 |
 985|    0 |     350 |      496 |        0 |        0 |       0 |     425 |     436 |  0.2  |     2.6  |     2.43 |     0.53 |      0.41 |
 986|    0 |     351 |      496 |        2 |        0 |       0 |     410 |     430 |  0.19 |     2.73 |     2.62 |     0.53 |      0.38 |
 987|    0 |     352 |      491 |        2 |        0 |       0 |     427 |     438 |  0.18 |     2    |     2.03 |     0.52 |      0.4  |
 988|    0 |     353 |      492 |        1 |        0 |       0 |     402 |     427 |  0.2  |     3.25 |     3.04 |     0.55 |      0.39 |
 989|    0 |     354 |      484 |        5 |        0 |       0 |     424 |     437 |  0.2  |     3.18 |     3.17 |     0.54 |      0.37 |
 990|    0 |     355 |      507 |        0 |        0 |       0 |     438 |     449 |  0.2  |     2.71 |     2.54 |     0.54 |      0.39 |
 991|    0 |     356 |      512 |        0 |        0 |       0 |     427 |     448 |  0.21 |     2.86 |     2.75 |     0.54 |      0.38 |
 992|    0 |     357 |      461 |        0 |        0 |       0 |     389 |     406 |  0.19 |     1.92 |     1.89 |     0.53 |      0.37 |
 993|    0 |     358 |      462 |        0 |        0 |       0 |     392 |     415 |  0.2  |     2.43 |     2.37 |     0.54 |      0.36 |
 994|    0 |     359 |      522 |        0 |        0 |       0 |     449 |     461 |  0.2  |     2.84 |     2.67 |     0.54 |      0.38 |
 995|    0 |     360 |      469 |        0 |        0 |       0 |     396 |     415 |  0.21 |     2.47 |     2.24 |     0.54 |      0.39 |
 996|    0 |     361 |      524 |        0 |        0 |       0 |     456 |     473 |  0.21 |     2.81 |     2.81 |     0.54 |      0.38 |
 997|    0 |     362 |      489 |        1 |        0 |       0 |     410 |     435 |  0.21 |     2.42 |     2.46 |     0.55 |      0.37 |
 998|    0 |     363 |      468 |        4 |        0 |       0 |     393 |     411 |  0.22 |     3.1  |     2.94 |     0.55 |      0.36 |
 999|    0 |     364 |      473 |        1 |        0 |       0 |     402 |     418 |  0.22 |     2.97 |     2.86 |     0.55 |      0.39 |
1000|    0 |     365 |      531 |        1 |        0 |       0 |     437 |     459 |  0.21 |     2.72 |     2.58 |     0.55 |      0.37 |
1001|    0 |     366 |      472 |        1 |        0 |       0 |     399 |     419 |  0.21 |     2.61 |     2.51 |     0.54 |      0.38 |
1002|    0 |     367 |      495 |        1 |        0 |       0 |     405 |     426 |  0.23 |     3.17 |     3.02 |     0.56 |      0.37 |
1003|    0 |     368 |      475 |        1 |        0 |       0 |     413 |     434 |  0.23 |     2.65 |     2.54 |     0.56 |      0.36 |
1004|    0 |     369 |      486 |        0 |        0 |       0 |     416 |     437 |  0.23 |     3.27 |     3.2  |     0.56 |      0.38 |
1005|    0 |     370 |      512 |        1 |        0 |       0 |     434 |     455 |  0.22 |     2.42 |     2.28 |     0.55 |      0.36 |
1006|    0 |     371 |      494 |        2 |        0 |       0 |     422 |     439 |  0.22 |     2.91 |     2.83 |     0.55 |      0.36 |
1007|    0 |     372 |      492 |        0 |        0 |       0 |     430 |     446 |  0.25 |     2.98 |     3.06 |     0.57 |      0.36 |
1008|    0 |     373 |      492 |        2 |        0 |       0 |     424 |     441 |  0.25 |     2.95 |     2.78 |     0.58 |      0.35 |
1009|    0 |     374 |      485 |        1 |        0 |       0 |     410 |     429 |  0.23 |     2.92 |     2.89 |     0.56 |      0.38 |
1010|    0 |     375 |      480 |        2 |        0 |       0 |     413 |     433 |  0.23 |     2.88 |     2.73 |     0.56 |      0.36 |
1011|    0 |     376 |      495 |        3 |        0 |       0 |     420 |     446 |  0.24 |     2.43 |     2.38 |     0.57 |      0.36 |
1012|    0 |     377 |      495 |        1 |        0 |       0 |     418 |     441 |  0.24 |     2.27 |     2.17 |     0.56 |      0.35 |
1013|    0 |     378 |      468 |        3 |        0 |       0 |     393 |     414 |  0.24 |     2.64 |     2.51 |     0.56 |      0.36 |
1014|    0 |     379 |      485 |        1 |        0 |       0 |     419 |     444 |  0.26 |     2.91 |     2.73 |     0.58 |      0.35 |
1015|    0 |     380 |      499 |        1 |        0 |       0 |     423 |     445 |  0.27 |     2.95 |     2.85 |     0.58 |      0.35 |
1016|    0 |     381 |      502 |        0 |        0 |       0 |     424 |     453 |  0.26 |     3.07 |     2.85 |     0.57 |      0.34 |
1017|    0 |     382 |      469 |        1 |        0 |       0 |     392 |     411 |  0.25 |     3.13 |     3.05 |     0.57 |      0.35 |
1018|    0 |     383 |      503 |        3 |        0 |       0 |     431 |     441 |  0.26 |     2.48 |     2.43 |     0.57 |      0.36 |
1019|    0 |     384 |      499 |        1 |        0 |       0 |     422 |     438 |  0.26 |     2.51 |     2.5  |     0.57 |      0.35 |
1020|    0 |     385 |      500 |        7 |        0 |       0 |     441 |     460 |  0.26 |     2.7  |     2.69 |     0.58 |      0.37 |
1021|    0 |     386 |      475 |        0 |        0 |       0 |     398 |     417 |  0.27 |     2.17 |     2.19 |     0.57 |      0.35 |
1022|    0 |     387 |      457 |        4 |        0 |       0 |     391 |     407 |  0.27 |     2.69 |     2.6  |     0.58 |      0.34 |
1023|    0 |     388 |      479 |        5 |        0 |       0 |     406 |     427 |  0.27 |     2.57 |     2.48 |     0.58 |      0.35 |
1024|    0 |     389 |      520 |        2 |        0 |       0 |     454 |     474 |  0.28 |     2.37 |     2.37 |     0.58 |      0.33 |
1025|    0 |     390 |      470 |        5 |        0 |       0 |     414 |     430 |  0.27 |     2.53 |     2.43 |     0.58 |      0.33 |
1026|    0 |     391 |      472 |        7 |        0 |       0 |     411 |     435 |  0.27 |     1.86 |     1.74 |     0.58 |      0.35 |
1027|    0 |     392 |      510 |       11 |        0 |       0 |     428 |     452 |  0.3  |     3.14 |     3.09 |     0.59 |      0.34 |
1028|    0 |     393 |      475 |       14 |        0 |       0 |     408 |     430 |  0.29 |     2.29 |     2.17 |     0.59 |      0.34 |
1029|    0 |     394 |      490 |       20 |        0 |       0 |     434 |     456 |  0.27 |     2.18 |     2.16 |     0.58 |      0.34 |
1030|    0 |     395 |      446 |       21 |        0 |       0 |     409 |     420 |  0.29 |     2.6  |     2.45 |     0.59 |      0.35 |
1031|    0 |     396 |      471 |       30 |        0 |       0 |     428 |     449 |  0.27 |     2    |     1.95 |     0.58 |      0.33 |
1032|    0 |     397 |      398 |       54 |        0 |       0 |     373 |     391 |  0.29 |     2.35 |     2.28 |     0.58 |      0.34 |
1033|    0 |     398 |      300 |      189 |        0 |       0 |     413 |     435 |  0.29 |     2.51 |     2.54 |     0.58 |      0.39 |
1034|    0 |     399 |        4 |      483 |        0 |       0 |     415 |     436 |  0.28 |     2.23 |     2.28 |     0.58 |      0.4  |
1035|    0 |     400 |        0 |      493 |        0 |       0 |     418 |     437 |  0.28 |     1.51 |     2    |     0.58 |      0.48 |
1036+------+---------+----------+----------+----------+---------+---------+---------+-------+----------+----------+----------+-----------+
1037
1038 Summary vs resolution
1039+------+---------+----------+----------+----------+---------+---------+---------+-------+----------+----------+----------+-----------+
1040|   ID |   d min |   # full |   # part |   # over |   # ice |   # sum |   # prf |   Ibg |   I/sigI |   I/sigI |   CC prf |   RMSD XY |
1041|      |         |          |          |          |         |         |         |       |    (sum) |    (prf) |          |           |
1042|------+---------+----------+----------+----------+---------+---------+---------+-------+----------+----------+----------+-----------|
1043|    0 |    1.18 |      196 |        5 |        0 |       0 |     113 |     159 |  0.03 |    -0.04 |     0.01 |     0.29 |      0.83 |
1044|    0 |    1.2  |      591 |       17 |        0 |       0 |     522 |     567 |  0.03 |     0.08 |     0.03 |     0.31 |      0.81 |
1045|    0 |    1.23 |     1082 |       21 |        0 |       0 |     984 |    1030 |  0.04 |     0.01 |     0.02 |     0.31 |      0.82 |
1046|    0 |    1.25 |     1530 |       32 |        0 |       0 |    1307 |    1389 |  0.04 |     0.04 |     0.02 |     0.33 |      0.75 |
1047|    0 |    1.28 |     2213 |       55 |        0 |       0 |    1963 |    2049 |  0.05 |     0.04 |     0.02 |     0.34 |      0.71 |
1048|    0 |    1.3  |     2979 |       58 |        0 |       0 |    2473 |    2649 |  0.05 |     0.03 |     0.02 |     0.35 |      0.66 |
1049|    0 |    1.33 |     4341 |      103 |        0 |       0 |    3734 |    3944 |  0.06 |     0.03 |     0.04 |     0.36 |      0.64 |
1050|    0 |    1.37 |     6172 |      138 |        0 |       0 |    5293 |    5649 |  0.06 |     0.03 |     0.04 |     0.36 |      0.62 |
1051|    0 |    1.4  |     8672 |      194 |        0 |       0 |    7676 |    7975 |  0.07 |     0.09 |     0.06 |     0.37 |      0.59 |
1052|    0 |    1.45 |     9833 |      220 |        0 |       0 |    8693 |    8970 |  0.07 |     0.12 |     0.09 |     0.38 |      0.56 |
1053|    0 |    1.49 |    10956 |      268 |        0 |       0 |    9414 |    9838 |  0.08 |     0.16 |     0.12 |     0.39 |      0.53 |
1054|    0 |    1.55 |    12248 |      339 |        0 |       0 |   10251 |   10730 |  0.09 |     0.23 |     0.18 |     0.41 |      0.49 |
1055|    0 |    1.61 |    13279 |      504 |        0 |       0 |   11943 |   12280 |  0.09 |     0.29 |     0.23 |     0.43 |      0.46 |
1056|    0 |    1.68 |    14619 |      527 |        0 |       0 |   12987 |   13349 |  0.11 |     0.43 |     0.34 |     0.45 |      0.44 |
1057|    0 |    1.77 |    16875 |      576 |        0 |       0 |   14610 |   15144 |  0.13 |     0.65 |     0.54 |     0.48 |      0.41 |
1058|    0 |    1.88 |    17479 |      579 |        0 |       0 |   15719 |   16051 |  0.16 |     1.08 |     0.95 |     0.53 |      0.36 |
1059|    0 |    2.03 |    17482 |      591 |        0 |       0 |   14510 |   15067 |  0.2  |     1.81 |     1.67 |     0.58 |      0.33 |
1060|    0 |    2.23 |    17440 |      595 |        0 |       0 |   15812 |   16141 |  0.22 |     2.73 |     2.64 |     0.62 |      0.31 |
1061|    0 |    2.55 |    17610 |      629 |        0 |       0 |   15398 |   15776 |  0.3  |     5.34 |     5.35 |     0.72 |      0.28 |
1062|    0 |    3.22 |    17776 |      570 |        0 |       0 |   15652 |   16001 |  0.47 |    15.15 |    15.76 |     0.84 |      0.24 |
1063+------+---------+----------+----------+----------+---------+---------+---------+-------+----------+----------+----------+-----------+
1064
1065 Summary for experiment 0
1066+---------------------------------------+-----------+----------+--------+
1067| Item                                  |   Overall |      Low |   High |
1068|---------------------------------------+-----------+----------+--------|
1069| dmin                                  |      1.18 |     3.22 |   1.18 |
1070| dmax                                  |     55.04 |    55.04 |   1.2  |
1071| number fully recorded                 | 193373    | 17776    | 196    |
1072| number partially recorded             |   6021    |   570    |   5    |
1073| number with invalid background pixels |  52769    |  4243    | 158    |
1074| number with invalid foreground pixels |  30000    |  2658    |  88    |
1075| number with overloaded pixels         |      0    |     0    |   0    |
1076| number in powder rings                |      0    |     0    |   0    |
1077| number processed with summation       | 169054    | 15652    | 113    |
1078| number processed with profile fitting | 174758    | 16001    | 159    |
1079| number failed in background modelling |      4    |     4    |   0    |
1080| number failed in summation            |  30000    |  2658    |  88    |
1081| number failed in profile fitting      |  24296    |  2309    |  42    |
1082| ibg                                   |      0.17 |     0.47 |   0.03 |
1083| i/sigi (summation)                    |      2.55 |    15.15 |  -0.04 |
1084| i/sigi (profile fitting)              |      2.52 |    15.76 |   0.01 |
1085| cc prf                                |      0.52 |     0.84 |   0.29 |
1086| cc_pearson sum/prf                    |      1    |     1    |   0.43 |
1087| cc_spearman sum/prf                   |      0.83 |     1    |   0.33 |
1088+---------------------------------------+-----------+----------+--------+
1089
1090Timing information for integration
1091+-------------------+----------------+
1092| Read time         | 28.19 seconds  |
1093| Extract time      | 7.67 seconds   |
1094| Pre-process time  | 0.21 seconds   |
1095| Process time      | 137.05 seconds |
1096| Post-process time | 0.00 seconds   |
1097| Total time        | 174.31 seconds |
1098+-------------------+----------------+
1099
1100Removing 22837 unintegrated reflections of 199394 total
1101Saving 176557 reflections to integrated.refl
1102Saving the experiments to integrated.expt

Checking the log output, we see that after loading in the reference reflections from refined.refl, new predictions are made up to the highest resolution at the corner of the detector. This is fine, but if we wanted to we could have adjusted the resolution limits using parameters prediction.d_min and prediction.d_max. The predictions are made using the scan-varying crystal model recorded in refined.expt. This ensures that prediction is made using the smoothly varying lattice and orientation that we determined in the refinement step. As this scan-varying model was determined in advance of integration, each of the integration jobs is independent and we can take advantage of true parallelism during processing.

The profile model is calculated from the reflections in refined.refl. First reflections with a too small ‘zeta’ factor are filtered out. This essentially removes reflections that are too close to the spindle axis. In general these reflections require significant Lorentz corrections and as a result have less trustworthy intensities anyway. From the remaining reflection shoeboxes, the average beam divergence and reflecting range is calculated, providing the two Gaussian width parameters \(\sigma_D\) and \(\sigma_M\) used in the 3D profile model.

Following this, independent integration jobs are set up. These jobs overlap, so reflections are assigned to one or more jobs. What follows are blocks of information specific to each integration job.

After these jobs are finished, the reflections are ‘post-processed’, which includes the application of the LP correction to the intensities. Then summary tables are printed giving quality statistics first by frame, and then by resolution bin.

Symmetry analysis

After integration, further assessments of the crystal symmetry are possible. Previously, we made an assessment of the lattice symmetry (i.e. the symmetry of the diffraction spot positions), however now we have determined a set of intensity values and can investigate the full symmetry of the diffraction pattern (i.e. spot positions and intensities). The symmetry analysis consists of two stages, determining the laue group symmetry and analysing absent reflections to suggest the space group symmetry.

dials.symmetry integrated.expt integrated.refl best_monoclinic_beta=False

Show/Hide Log

  1DIALS 3.dev.832-g6a7ada41e
  2The following parameters have been modified:
  3
  4best_monoclinic_beta = False
  5input {
  6  experiments = integrated.expt
  7  reflections = integrated.refl
  8}
  9
 10================================================================================
 11
 12Performing Laue group analysis
 13
 14Filtering reflections for dataset 0
 15Read 176557 predicted reflections
 16Selected 167255 reflections integrated by profile and summation methods
 17Combined 314 partial reflections with other partial reflections
 18Removed 0 intensity.sum.value reflections with I/Sig(I) < -5
 19Removed 61 intensity.prf.value reflections with I/Sig(I) < -5
 20A round of outlier rejection has been performed, 
 21123 outliers have been identified. 
 22
 23Patterson group: C 1 2/m 1 (z,x+y,-2*x)
 24
 25--------------------------------------------------------------------------------
 26
 27Normalising intensities for dataset 1
 28
 29ML estimate of overall B_cart value:
 30   8.41, -0.16,  1.14
 31          9.32, -0.90
 32                 5.75
 33ML estimate of  -log of scale factor:
 34  -3.21
 35
 36--------------------------------------------------------------------------------
 37
 38Estimation of resolution for Laue group analysis
 39
 40Removing 12 Wilson outliers with E^2 >= 16.0
 41Resolution estimate from <I>/<σ(I)> > 4.0 : 2.90
 42Resolution estimate from CC½ > 0.60: 1.93
 43High resolution limit set to: 1.93
 44Selecting 60297 reflections with d > 1.93
 45
 46Input crystal symmetry:
 47Unit cell: (44.3888, 53.1283, 62.3788, 115.205, 101.777, 90)
 48Space group: P 1 (No. 1)
 49Change of basis op to minimum cell: a,-b,-b-c
 50Crystal symmetry in minimum cell:
 51Unit cell: (44.3888, 53.1283, 62.3788, 64.7954, 78.2227, 90)
 52Space group: P 1 (No. 1)
 53Lattice point group: C 1 2/m 1 (z,x+y,-2*x)
 54
 55Overall CC for 20000 unrelated pairs: 0.247
 56Estimated expectation value of true correlation coefficient E(CC) = 0.927
 57Estimated sd(CC) = 0.868 / sqrt(N)
 58Estimated E(CC) of true correlation coefficient from identity = 0.929
 59
 60--------------------------------------------------------------------------------
 61
 62Scoring individual symmetry elements
 63
 64+--------------+--------+------+-------+----+--------------+
 65|   likelihood |   Z-CC |   CC |     N |    | Operator     |
 66|--------------+--------+------+-------+----+--------------|
 67|        0.898 |   9.28 | 0.93 | 50048 | ** | 1 |(0, 0, 0) |
 68|        0.852 |   8.76 | 0.88 | 49404 | ** | 2 |(0, 1, 0) |
 69+--------------+--------+------+-------+----+--------------+
 70
 71--------------------------------------------------------------------------------
 72
 73Scoring all possible sub-groups
 74
 75+-------------------+-----+--------------+----------+--------+--------+------+-------+---------+--------------------+
 76| Patterson group   |     |   Likelihood |   NetZcc |   Zcc+ |   Zcc- |   CC |   CC- |   delta | Reindex operator   |
 77|-------------------+-----+--------------+----------+--------+--------+------+-------+---------+--------------------|
 78| C 1 2/m 1         | *** |        0.852 |     9.02 |   9.02 |   0    | 0.9  |  0    |       0 | b+2*c,-b,a         |
 79| P -1              |     |        0.148 |     0.51 |   9.28 |   8.76 | 0.93 |  0.88 |       0 | a,-b,-b-c          |
 80+-------------------+-----+--------------+----------+--------+--------+------+-------+---------+--------------------+
 81
 82Best solution: C 1 2/m 1
 83Unit cell: 
 84Reindex operator: b+2*c,-b,a
 85Laue group probability: 0.852
 86Laue group confidence: 0.774
 87
 88+-------------------+--------------------------+
 89| Patterson group   | Corresponding MX group   |
 90|-------------------+--------------------------|
 91| C 1 2/m 1         | C 1 2 1                  |
 92+-------------------+--------------------------+
 93================================================================================
 94
 95Analysing systematic absences
 96
 97Laue group: C 1 2/m 1
 98No absences to check for this laue group
 99
100Saving reindexed experiments to symmetrized.expt in space group C 1 2 1
101Saving 176557 reindexed reflections to symmetrized.refl

The laue group symmetry is the 3D rotational symmetry of the diffraction pattern plus inversion symmetry (due to Friedel’s law that I(h,k,l) = I(-h,-k,-l) when absorption is negligible). To determine the laue group symmetry, all possible symmetry operations of the lattice are scored by comparing the correlation of reflection intensities that would be equivalent under a given operation. The scores for individual symmetry operations are then combined to score the potential laue groups.

Scoring all possible sub-groups

+-------------------+-----+--------------+----------+--------+--------+------+-------+---------+--------------------+
| Patterson group   |     |   Likelihood |   NetZcc |   Zcc+ |   Zcc- |   CC |   CC- |   delta | Reindex operator   |
|-------------------+-----+--------------+----------+--------+--------+------+-------+---------+--------------------|
| C 1 2/m 1         | *** |        0.852 |     9.02 |   9.02 |   0    | 0.9  |  0    |       0 | b+2*c,-b,a         |
| P -1              |     |        0.148 |     0.51 |   9.28 |   8.76 | 0.93 |  0.88 |       0 | a,-b,-b-c          |
+-------------------+-----+--------------+----------+--------+--------+------+-------+---------+--------------------+

Best solution: C 1 2/m 1
Unit cell: 
Reindex operator: b+2*c,-b,a
Laue group probability: 0.852
Laue group confidence: 0.774

+-------------------+--------------------------+
| Patterson group   | Corresponding MX group   |
|-------------------+--------------------------|
| C 1 2/m 1         | C 1 2 1                  |
+-------------------+--------------------------+
================================================================================

Here we see clearly that the best solution is given by C 1 2/m 1, with a high likelihood. For macromolecules, their chirality means that mirror symmetry is not allowed (the ‘m’ in C 1 2/m 1), therefore the determined symmetry relevant for MX at this point is C2. For some Laue groups, there are multiple space groups possible due additional translational symmetries (e.g P 2, P 21 for Laue group P2/m), which requires an additional analysis of systematic absences. However this is not the case for C 1 2/m 1, therefore the final result of the analysis is the space group C2, in agreement with the result from dials.refine_bravais_settings.

Scaling and Merging

Before the data can be reduced for structure solution, the intensity values must be corrected for experimental effects which occur prior to the reflection being measured on the detector. These primarily include sample illumination/absorption effects and radiation damage, which result in symmetry-equivalent reflections having unequal measured intensities (i.e. a systematic effect in addition to any variance due to counting statistics). Thus the purpose of scaling is to determine a scale factor to apply to each reflection, such that the scaled intensities are representative of the ‘true’ scattering intensity from the contents of the unit cell.

During scaling, a scaling model is created, from which scale factors are calculated for each reflection. Three physically motivated corrections are used to create an scaling model, in a similar manner to that used in the program aimless. This model consists of a smoothly varying scale factor as a function of rotation angle, a smoothly varying B-factor to account for radiation damage as a function of rotation angle and an absorption surface correction, dependent on the direction of the incoming and scattered beam vector relative to the crystal.

dials.scale symmetrized.expt symmetrized.refl

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  1DIALS 3.dev.832-g6a7ada41e
  2The following parameters have been modified:
  3input {
  4  experiments = symmetrized.expt
  5  reflections = symmetrized.refl
  6}
  7
  8Checking for the existence of a reflection table 
  9containing multiple datasets 
 10
 11Found 1 reflection tables & 1 experiments in total.
 12
 13Dataset ids are: 0 
 14
 15Space group being used during scaling is C 1 2 1
 16
 17Scaling models have been initialised for all experiments.
 18
 19================================================================================
 20
 21The experiment id for this dataset is 0.
 22The scaling model type being applied is physical. 
 23
 24Applying filter of min_isigi > -5.0, partiality > 0.4
 25Combined 323 partial reflections with other partial reflections
 26Excluding 1654/176234 reflections
 27Reflections passing individual criteria:
 28criterion: user excluded, reflections: 1654
 29criterion: excluded for scaling, reflections: 1654
 30
 31The following corrections will be applied to this dataset: 
 32
 33+--------------+----------------+
 34| correction   |   n_parameters |
 35|--------------+----------------|
 36| scale        |             16 |
 37| decay        |             12 |
 38| absorption   |             24 |
 39+--------------+----------------+
 40Loaded error model: 
 41Error model details:
 42  Type: basic
 43  Parameters: a = 1.00000, b = 0.02000
 44  Error model formula: σ'² = a²(σ² + (bI)²)
 45  estimated I/sigma asymptotic limit: 50.000
 46
 47A round of outlier rejection has been performed, 
 482495 outliers have been identified. 
 49
 50172960 reflections were preselected for scale factor determination 
 51out of 174580 suitable reflections: 
 52Reflections passing individual criteria:
 53criterion: in I/sigma range (I/sig > -5.0), reflections: 174531
 54criterion: above min partiality ( > 0.95), reflections: 173009
 55
 56Randomly selected 15286/48771 groups (m>1) to use for scaling model
 57minimisation (50054 reflections)
 58Completed preprocessing and initialisation for this dataset.
 59
 60================================================================================
 61
 62Components to be refined in this cycle for all datasets: scale, decay, absorption
 63Performing a round of scaling with an LBFGS minimizer. 
 64
 65Time taken for refinement 6.02
 66
 67Refinement steps:
 68+--------+--------+----------+
 69|   Step |   Nref |   RMSD_I |
 70|        |        |    (a.u) |
 71|--------+--------+----------|
 72|      0 |  49280 |  0.88595 |
 73|      1 |  49280 |  0.8622  |
 74|      2 |  49280 |  0.71025 |
 75|      3 |  49280 |  0.65791 |
 76|      4 |  49280 |  0.62675 |
 77|      5 |  49280 |  0.61245 |
 78|      6 |  49280 |  0.57406 |
 79|      7 |  49280 |  0.55722 |
 80|      8 |  49280 |  0.55538 |
 81|      9 |  49280 |  0.55363 |
 82|     10 |  49280 |  0.55299 |
 83|     11 |  49280 |  0.55226 |
 84|     12 |  49280 |  0.55199 |
 85|     13 |  49280 |  0.5516  |
 86|     14 |  49280 |  0.55136 |
 87|     15 |  49280 |  0.55117 |
 88|     16 |  49280 |  0.55101 |
 89|     17 |  49280 |  0.55071 |
 90|     18 |  49280 |  0.55056 |
 91|     19 |  49280 |  0.55039 |
 92|     20 |  49280 |  0.55019 |
 93|     21 |  49280 |  0.54984 |
 94|     22 |  49280 |  0.54914 |
 95|     23 |  49280 |  0.54846 |
 96|     24 |  49280 |  0.54746 |
 97|     25 |  49280 |  0.54628 |
 98|     26 |  49280 |  0.54479 |
 99|     27 |  49280 |  0.54405 |
100|     28 |  49280 |  0.54358 |
101|     29 |  49280 |  0.54302 |
102|     30 |  49280 |  0.54286 |
103|     31 |  49280 |  0.54241 |
104|     32 |  49280 |  0.54234 |
105|     33 |  49280 |  0.54231 |
106+--------+--------+----------+
107RMSD no longer decreasing
108lbfgs minimizer stop: callback_after_step is True
109
110================================================================================
111
112Scale factors determined during minimisation have now been
113applied to all reflections for dataset 0.
114
115A round of outlier rejection has been performed, 
116170 outliers have been identified. 
117
118Performing profile/summation intensity optimisation.
119+---------------+---------+---------+
120| Combination   |   CC1/2 |   Rmeas |
121|---------------+---------+---------|
122| prf only      | 0.99431 | 0.09881 |
123| sum only      | 0.99146 | 0.12652 |
124| Imid = 70.1   | 0.99342 | 0.10504 |
125| Imid = 3237.4 | 0.99428 | 0.09887 |
126| Imid = 323.74 | 0.99406 | 0.09961 |
127| Imid = 32.37  | 0.99283 | 0.11312 |
128+---------------+---------+---------+
129Profile intensities determined to be best for scaling. 
130
131A round of outlier rejection has been performed, 
132170 outliers have been identified. 
133
134Components to be refined in this cycle for all datasets: scale, decay, absorption
135Performing a round of scaling with an LBFGS minimizer. 
136
137Time taken for refinement 2.54
138
139Refinement steps:
140+--------+--------+----------+
141|   Step |   Nref |   RMSD_I |
142|        |        |    (a.u) |
143|--------+--------+----------|
144|      0 |  50021 |  0.60266 |
145|      1 |  50021 |  0.60082 |
146|      2 |  50021 |  0.58804 |
147|      3 |  50021 |  0.58752 |
148|      4 |  50021 |  0.58706 |
149|      5 |  50021 |  0.58663 |
150|      6 |  50021 |  0.5862  |
151|      7 |  50021 |  0.5859  |
152|      8 |  50021 |  0.58574 |
153|      9 |  50021 |  0.58567 |
154|     10 |  50021 |  0.58557 |
155|     11 |  50021 |  0.58551 |
156+--------+--------+----------+
157RMSD no longer decreasing
158lbfgs minimizer stop: callback_after_step is True
159
160================================================================================
161
162Scale factors determined during minimisation have now been
163applied to all reflections for dataset 0.
164
165A round of outlier rejection has been performed, 
166130 outliers have been identified. 
167
168Performing a round of error model refinement.
169
170Error model details:
171  Type: basic
172  Parameters: a = 0.51786, b = 0.05512
173  Error model formula: σ'² = a²(σ² + (bI)²)
174  estimated I/sigma asymptotic limit: 35.036
175
176Results of error model refinement. Uncorrected and corrected variances
177of normalised intensity deviations for given intensity ranges. Variances
178are expected to be ~1.0 for reliable errors (sigmas).
179+--------------------------+----------+------------------------+----------------------+
180| Intensity range (<Ih>)   |   n_refl |   Uncorrected variance |   Corrected variance |
181|--------------------------+----------+------------------------+----------------------|
182| 2417.21 - 586.20         |      250 |                  2.228 |                0.727 |
183| 586.20 - 447.14          |      250 |                  1.98  |                1.077 |
184| 447.14 - 375.06          |      250 |                  1.486 |                1.009 |
185| 375.06 - 328.11          |      250 |                  1.68  |                1.231 |
186| 328.11 - 245.84          |      701 |                  1.229 |                1.178 |
187| 245.84 - 155.64          |     1779 |                  1.018 |                1.282 |
188| 155.64 - 98.54           |     2799 |                  0.662 |                1.175 |
189| 98.54 - 62.38            |     3567 |                  0.557 |                1.273 |
190| 62.38 - 39.49            |     3799 |                  0.474 |                1.308 |
191| 39.49 - 24.99            |     3030 |                  0.416 |                1.303 |
192+--------------------------+----------+------------------------+----------------------+
193
194Components to be refined in this cycle for all datasets: scale, decay, absorption
195Performing a round of scaling with a Levenberg-Marquardt minimizer.
196
197Time taken for refinement 4.62
198
199Refinement steps:
200+--------+--------+----------+
201|   Step |   Nref |   RMSD_I |
202|        |        |    (a.u) |
203|--------+--------+----------|
204|      0 |  50030 |  0.99941 |
205|      1 |  50030 |  0.99341 |
206|      2 |  50030 |  0.98782 |
207|      3 |  50030 |  0.98299 |
208|      4 |  50030 |  0.98074 |
209|      5 |  50030 |  0.97961 |
210|      6 |  50030 |  0.97892 |
211|      7 |  50030 |  0.97871 |
212|      8 |  50030 |  0.97868 |
213+--------+--------+----------+
214RMSD no longer decreasing
215
216================================================================================
217
218Components to be refined in this cycle for all datasets: scale, decay, absorption
219Performing a round of scaling with a Levenberg-Marquardt minimizer.
220
221Time taken for refinement 0.98
222
223Refinement steps:
224+--------+--------+----------+
225|   Step |   Nref |   RMSD_I |
226|        |        |    (a.u) |
227|--------+--------+----------|
228|      0 |  50030 |  0.97868 |
229|      1 |  50030 |  0.97868 |
230+--------+--------+----------+
231RMSD no longer decreasing
232
233================================================================================
234
235Scale factors determined during minimisation have now been
236applied to all reflections for dataset 0.
237
238A round of outlier rejection has been performed, 
239312 outliers have been identified. 
240
241Performing a round of error model refinement.
242
243Error model details:
244  Type: basic
245  Parameters: a = 0.49604, b = 0.05454
246  Error model formula: σ'² = a²(σ² + (bI)²)
247  estimated I/sigma asymptotic limit: 36.960
248
249Results of error model refinement. Uncorrected and corrected variances
250of normalised intensity deviations for given intensity ranges. Variances
251are expected to be ~1.0 for reliable errors (sigmas).
252+--------------------------+----------+------------------------+----------------------+
253| Intensity range (<Ih>)   |   n_refl |   Uncorrected variance |   Corrected variance |
254|--------------------------+----------+------------------------+----------------------|
255| 2415.85 - 594.01         |      250 |                  2.525 |                0.841 |
256| 594.01 - 448.72          |      250 |                  1.565 |                0.982 |
257| 448.72 - 375.30          |      250 |                  1.377 |                1.03  |
258| 375.30 - 329.37          |      250 |                  1.463 |                1.162 |
259| 329.37 - 245.77          |      713 |                  1.056 |                1.102 |
260| 245.77 - 155.60          |     1764 |                  0.87  |                1.202 |
261| 155.60 - 98.51           |     2792 |                  0.558 |                1.114 |
262| 98.51 - 62.37            |     3505 |                  0.464 |                1.197 |
263| 62.37 - 39.49            |     3805 |                  0.404 |                1.226 |
264| 39.49 - 24.99            |     3008 |                  0.346 |                1.194 |
265+--------------------------+----------+------------------------+----------------------+
266
267
268The reflection table variances have been adjusted to account for the
269uncertainty in the scaling model
270
271Total time taken: 20.2652s 
272
273================================================================================
274
27532.69% of model parameters have significant uncertainty
276(sigma/abs(parameter) > 0.5)
277
278Summary of dataset partialities
279+------------------+----------+
280| Partiality (p)   |   n_refl |
281|------------------+----------|
282| all reflections  |   176234 |
283| p > 0.99         |   172395 |
284| 0.5 < p < 0.99   |     2040 |
285| 0.01 < p < 0.5   |     1523 |
286| p < 0.01         |      276 |
287+------------------+----------+
288
289Reflections below a partiality_cutoff of 0.4 are not considered for any
290part of the scaling analysis or for the reporting of merging statistics.
291Additionally, if applicable, only reflections with a min_partiality > 0.95
292were considered for use when refining the scaling model.
293
294
295            ----------Merging statistics by resolution bin----------           
296
297 d_max  d_min   #obs  #uniq   mult.  %comp       <I>  <I/sI>    r_mrg   r_meas    r_pim   r_anom   cc1/2   cc_ano
298 55.04   3.22  15831   4256    3.72  99.95     109.6    37.0    0.050    0.059    0.030    0.063   0.996*  -0.026
299  3.22   2.56  15553   4161    3.74  99.98      33.4    17.9    0.104    0.121    0.062    0.136   0.987*   0.017
300  2.56   2.23  16022   4148    3.86 100.00      14.6     9.9    0.177    0.205    0.104    0.225   0.965*  -0.010
301  2.23   2.03  14918   4147    3.60  99.93       9.2     6.3    0.253    0.298    0.155    0.340   0.932*   0.022
302  2.03   1.88  15842   4141    3.83  99.86       5.1     3.8    0.378    0.439    0.222    0.457   0.876*  -0.083
303  1.88   1.77  15070   4102    3.67  99.93       2.5     2.1    0.599    0.700    0.357    0.735   0.742*  -0.023
304  1.77   1.68  13299   4152    3.20  99.88       1.5     1.2    0.854    1.025    0.558    1.097   0.529*  -0.016
305  1.68   1.61  12281   4130    2.97  99.95       1.0     0.8    1.242    1.516    0.856    1.371   0.309*  -0.026
306  1.61   1.55  10701   4077    2.62  99.00       0.8     0.6    1.486    1.844    1.071    1.552   0.181*  -0.033
307  1.55   1.50   9802   4043    2.42  98.04       0.5     0.4    2.147    2.683    1.581    1.782   0.154*   0.022
308  1.50   1.45   8951   3933    2.28  95.32       0.4     0.3    2.990    3.786    2.285    1.865   0.060*  -0.000
309  1.45   1.41   8125   3864    2.10  93.65       0.3     0.2    4.280    5.471    3.357    2.003   0.024  -0.067
310  1.41   1.37   5725   3403    1.68  82.62       0.2     0.1    5.756    7.517    4.762    2.346   0.030   0.021
311  1.37   1.34   4011   2783    1.44  67.96       0.2     0.1    7.210    9.662    6.356    2.726  -0.019  -0.023
312  1.34   1.31   2773   2243    1.24  54.64       0.1     0.1   15.406   21.078   14.287    3.280   0.043   0.856
313  1.31   1.28   2065   1746    1.18  42.33       0.1     0.1    8.908   12.565    8.857    4.110  -0.027   0.000
314  1.28   1.25   1435   1243    1.15  30.38       0.1     0.1   56.423   79.794   56.423    4.301   0.037   0.000
315  1.25   1.23   1041    911    1.14  22.11       0.1     0.1  -10.059  -14.225  -10.059    5.343   0.011   0.000
316  1.23   1.21    610    535    1.14  13.08       0.1     0.1   59.035   83.487   59.035    5.023   0.086   0.000
317  1.21   1.19    213    190    1.12   4.59      -0.0     0.0   18.876   26.695   18.876    3.822  -0.302   0.000
318 54.99   1.19 174268  62208    2.80  75.28      12.1     5.4    0.128    0.152    0.080    0.180   0.995*   0.001
319
320
321Resolution limit suggested from CC½ fit (limit CC½=0.3): 1.59
322
323            -------------Summary of merging statistics--------------           
324
325                                            Suggested   Low    High  Overall
326High resolution limit                           1.59    4.32    1.59    1.19
327Low resolution limit                           54.99   55.02    1.62   54.99
328Completeness                                   99.9    99.9    99.8    75.3
329Multiplicity                                    3.6     3.8     2.9     2.8
330I/sigma                                         9.7    41.1     0.7     5.4
331Rmerge(I)                                     0.111   0.043   1.473   0.128
332Rmerge(I+/-)                                  0.093   0.037   1.415   0.103
333Rmeas(I)                                      0.131   0.050   1.818   0.152
334Rmeas(I+/-)                                   0.126   0.050   1.940   0.139
335Rpim(I)                                       0.067   0.025   1.047   0.080
336Rpim(I+/-)                                    0.084   0.034   1.320   0.093
337CC half                                       0.996   0.997   0.143   0.995
338Anomalous completeness                         94.3    98.0    86.6    55.2
339Anomalous multiplicity                          1.9     2.0     1.6     1.6
340Anomalous correlation                        -0.004  -0.001   0.023   0.001
341Anomalous slope                               1.009                        
342dF/F                                          0.124                        
343dI/s(dI)                                      0.964                        
344Total observations                           121875    6721    4795  174268
345Total unique                                  34307    1789    1674   62208
346
347Writing html report to dials.scale.html
348Saving the scaled experiments to scaled.expt
349Saving the scaled reflections to scaled.refl
350See dials.github.io/dials_scale_user_guide.html for more info on scaling options

As can be seen from the output text, 52 parameters are used to parameterise the scaling model for this dataset. Outlier rejection is performed at several stages, as outliers have a disproportionately large effect during scaling and can lead to poor scaling results. During scaling, the distribution of the intensity uncertainties are also analysed and a correction is applied based on a prior expectation of the intensity error distribution. At the end of the output, a table and summary of the merging statistics are presented, which give indications of the quality of the scaled dataset:

            ----------Merging statistics by resolution bin----------           

 d_max  d_min   #obs  #uniq   mult.  %comp       <I>  <I/sI>    r_mrg   r_meas    r_pim   r_anom   cc1/2   cc_ano
 55.04   3.22  15831   4256    3.72  99.95     109.6    37.0    0.050    0.059    0.030    0.063   0.996*  -0.026
  3.22   2.56  15553   4161    3.74  99.98      33.4    17.9    0.104    0.121    0.062    0.136   0.987*   0.017
  2.56   2.23  16022   4148    3.86 100.00      14.6     9.9    0.177    0.205    0.104    0.225   0.965*  -0.010
  2.23   2.03  14918   4147    3.60  99.93       9.2     6.3    0.253    0.298    0.155    0.340   0.932*   0.022
  2.03   1.88  15842   4141    3.83  99.86       5.1     3.8    0.378    0.439    0.222    0.457   0.876*  -0.083
  1.88   1.77  15070   4102    3.67  99.93       2.5     2.1    0.599    0.700    0.357    0.735   0.742*  -0.023
  1.77   1.68  13299   4152    3.20  99.88       1.5     1.2    0.854    1.025    0.558    1.097   0.529*  -0.016
  1.68   1.61  12281   4130    2.97  99.95       1.0     0.8    1.242    1.516    0.856    1.371   0.309*  -0.026
  1.61   1.55  10701   4077    2.62  99.00       0.8     0.6    1.486    1.844    1.071    1.552   0.181*  -0.033
  1.55   1.50   9802   4043    2.42  98.04       0.5     0.4    2.147    2.683    1.581    1.782   0.154*   0.022
  1.50   1.45   8951   3933    2.28  95.32       0.4     0.3    2.990    3.786    2.285    1.865   0.060*  -0.000
  1.45   1.41   8125   3864    2.10  93.65       0.3     0.2    4.280    5.471    3.357    2.003   0.024  -0.067
  1.41   1.37   5725   3403    1.68  82.62       0.2     0.1    5.756    7.517    4.762    2.346   0.030   0.021
  1.37   1.34   4011   2783    1.44  67.96       0.2     0.1    7.210    9.662    6.356    2.726  -0.019  -0.023
  1.34   1.31   2773   2243    1.24  54.64       0.1     0.1   15.406   21.078   14.287    3.280   0.043   0.856
  1.31   1.28   2065   1746    1.18  42.33       0.1     0.1    8.908   12.565    8.857    4.110  -0.027   0.000
  1.28   1.25   1435   1243    1.15  30.38       0.1     0.1   56.423   79.794   56.423    4.301   0.037   0.000
  1.25   1.23   1041    911    1.14  22.11       0.1     0.1  -10.059  -14.225  -10.059    5.343   0.011   0.000
  1.23   1.21    610    535    1.14  13.08       0.1     0.1   59.035   83.487   59.035    5.023   0.086   0.000
  1.21   1.19    213    190    1.12   4.59      -0.0     0.0   18.876   26.695   18.876    3.822  -0.302   0.000
 54.99   1.19 174268  62208    2.80  75.28      12.1     5.4    0.128    0.152    0.080    0.180   0.995*   0.001


Resolution limit suggested from CC½ fit (limit CC½=0.3): 1.59

            -------------Summary of merging statistics--------------           

                                            Suggested   Low    High  Overall
High resolution limit                           1.59    4.32    1.59    1.19
Low resolution limit                           54.99   55.02    1.62   54.99
Completeness                                   99.9    99.9    99.8    75.3
Multiplicity                                    3.6     3.8     2.9     2.8
I/sigma                                         9.7    41.1     0.7     5.4
Rmerge(I)                                     0.111   0.043   1.473   0.128
Rmerge(I+/-)                                  0.093   0.037   1.415   0.103
Rmeas(I)                                      0.131   0.050   1.818   0.152
Rmeas(I+/-)                                   0.126   0.050   1.940   0.139
Rpim(I)                                       0.067   0.025   1.047   0.080
Rpim(I+/-)                                    0.084   0.034   1.320   0.093
CC half                                       0.996   0.997   0.143   0.995
Anomalous completeness                         94.3    98.0    86.6    55.2
Anomalous multiplicity                          1.9     2.0     1.6     1.6
Anomalous correlation                        -0.004  -0.001   0.023   0.001
Anomalous slope                               1.009                        
dF/F                                          0.124                        
dI/s(dI)                                      0.964                        
Total observations                           121875    6721    4795  174268
Total unique                                  34307    1789    1674   62208

Looking at the resolution-dependent merging statistics, we can see that the CC1/2 falls significantly beyond about 1.65 Å resolution. If desired, a resolution cutoff can be applied and the data rescaled (using the output of the previous scaling run as input to the next run to load the existing state of the scaling model):

dials.scale scaled.expt scaled.refl d_min=1.62

The merging statistics, as well as a number of scaling and merging plots, are output into a html report called dials.scale.html. This can be opened in your browser - navigate to the section “scaling model plots” and take a look. The two peaks in the scale term are at angles 180° apart. This indicates that the way the illuminated volume changed during the experiment, with the volumes at positions 180° apart being very similar. significantly during the experiment: a reflection would be measured as almost twice as intense if it was measured at rotation angle of ~120° compared to at ~210°. The absorption surface parameters are fairly flat across the whole experiment and the relative B-factor shows low overall variation, suggesting little overall radiation damage.

Once we are happy with the dataset quality, the final step of dials processing is to merge the data and produce a merged mtz file, suitable for input to downstream structure solution. To do this we can use the command:

dials.merge scaled.expt scaled.refl

The log output reports intensity statistics, the symmetry equivalent reflections are merged and a truncation procedure is performed, to give strictly positive merged structure factors (Fs) in addition to merged intensities.

HTML report

Much more information from the various steps of data processing can be found within an HTML report generated using the program dials.report. This is run simply with:

dials.report scaled.expt scaled.refl

which produces the file dials.report.html.

This report includes plots showing the scan-varying crystal orientation and unit cell parameters. The latter of these is useful to check that changes to the cell during processing appear reasonable. We can at least see from this and the low final refined RMSDs that this is a very well- behaved dataset.

Some of the most useful plots are

  • Difference between observed and calculated centroids vs phi, which shows how the average residuals in each of X, Y, and φ vary as a function of φ. If scan-varying refinement has been successful in capturing the real changes during the scan then we would expect these plots to be straight lines.

  • Centroid residuals in X and Y, in which the X, Y residuals are shown directly. The key point here is to look for a globular shape centred at the origin.

  • Difference between observed and calculated centroids in X and Y, which show the difference between predicted and observed reflection positions in either X or Y as functions of detector position. From these plots it is very easy to see whole tiles that are worse than their neighbours, and whether those tiles might be simply shifted or slightly rotated compared to the model detector.

  • Reflection and reference correlations binned in X/Y. These are useful companions to the plots of centroid residual as a function of detector position above. Whereas the above plots show systematic errors in the positions and orientations of tiles of a multi-panel detector, these plots indicate what effect that (and any other position-specific systematic error) has on the integrated data quality. The first of these plots shows the correlation between reflections and their reference profiles for all reflections in the dataset. The second shows only the correlations between the strong reference reflections and their profiles (thus these are expected to be higher and do not extend to such high resolution).

  • Distribution of I/Sigma vs Z. This reproduces the \(\frac{I}{\sigma_I}\) information versus frame number given in the log file in a graphical form. Here we see that \(\frac{I}{\sigma_I}\) is fairly flat over the whole dataset, which we might use as an indication that there were no bad frames, not much radiation damage occurred and that scale factors are likely to be fairly uniform.

Exporting to unmerged MTZ

It is possible that an unmerged mtz file is desired for further processing before merging. To produce a scaled unmerged mtz file, one can use the dials.export command on the scaled datafiles:

dials.export scaled.refl scaled.expt