DIALS analysis report

Acentric reflections:


   <I^2>/<I>^2    :2.016   (untwinned: 2.000; perfect twin 1.500)
   <F>^2/<F^2>    :0.784   (untwinned: 0.785; perfect twin 0.885)
   <|E^2 - 1|>    :0.743   (untwinned: 0.736; perfect twin 0.541)

Centric reflections:


   <I^2>/<I>^2    :3.029   (untwinned: 3.000; perfect twin 2.000)
   <F>^2/<F^2>    :0.650   (untwinned: 0.637; perfect twin 0.785)
   <|E^2 - 1|>    :0.962   (untwinned: 0.968; perfect twin 0.736)

 Largest Patterson peak with length larger than 15 Angstrom:
 Frac. coord.              :    0.185    0.000   -0.452
 Distance to origin        :   33.304
 Height relative to origin :   10.018 %
 p_value(height)           :    1.577e-01

Explanation
 The p-value, the probability that a peak of the specified height or larger
 is found in a Patterson function of a macromolecule that does not have any
 translational pseudo-symmetry, is equal to 1.577e-01.  p_values smaller than
 0.05 might indicate weak translational pseudo symmetry, or the self vector of
 a large anomalous scatterer such as Hg, whereas values smaller than 1e-3 are
 a very strong indication for the presence of translational pseudo symmetry.

 The following statistics were obtained from ice-ring insensitive resolution
 ranges:

    mean bin z_score      : 0.94
        ( rms deviation   : 0.78 )
    mean bin completeness : 0.92
        ( rms deviation   : 0.06 )

 The following table shows the Wilson plot Z-scores and completeness for
 observed data in ice-ring sensitive areas.  The expected relative intensity
 is the theoretical intensity of crystalline ice at the given resolution.
 Large z-scores and high completeness in these resolution ranges might
 be a reason to re-assess your data processsing if ice rings were present.

  -------------------------------------------------------------
  | d_spacing | Expected rel. I | Data Z-score | Completeness |
  -------------------------------------------------------------
  |     3.897 |      1.000      |    1.78      |    1.00      |
  |     3.669 |      0.750      |    0.94      |    0.99      |
  |     3.441 |      0.530      |    1.10      |    1.00      |
  |     2.671 |      0.170      |    0.64      |    0.95      |
  |     2.249 |      0.390      |    2.08      |    0.98      |
  |     2.072 |      0.300      |    0.40      |    0.95      |
  |     1.948 |      0.040      |    0.15      |    0.94      |
  |     1.918 |      0.180      |    2.06      |    0.94      |
  |     1.883 |      0.030      |    0.57      |    0.93      |
  |     1.721 |      0.020      |    1.37      |    0.92      |
  -------------------------------------------------------------
 Abnormalities in mean intensity or completeness at resolution ranges with a
 relative ice ring intensity lower than 0.10 will be ignored.
 No ice ring related problems detected.
 If ice rings were present, the data does not look worse at ice ring related
 d_spacings as compared to the rest of the data set.

  Inspired by: Read, Acta Cryst. (1999). D55, 1759-1764

Acentric reflections:
  -----------------------------------------------------------------------------------------------------
  | Acentric reflections                                                                              |
  |---------------------------------------------------------------------------------------------------|
  | d_spacing         | H K L             | |E|               | p(wilson)         | p(extreme)        |
  |---------------------------------------------------------------------------------------------------|
  |    1.762          |   -23,    1,   27 |   3.80            |  5.21e-07         |   1.98e-02        |
  -----------------------------------------------------------------------------------------------------



 p(wilson)  : 1-(1-exp[-|E|^2])
 p(extreme) : 1-(1-exp[-|E|^2])^(n_acentrics)


 p(wilson) is the probability that an E-value of the specified value would be
 observed if it were selected at random the given data set. p(extreme) is the
 probability that the largest |E| value is larger or equal than the observed
 largest |E| value.

 Both measures can be used for outlier detection. p(extreme) takes into
 account the size of the dataset.

Centric reflections:
            None

ML estimate of overall B_cart value:
  16.05,  0.00, -1.74
         20.61,  0.00
                11.24

Equivalent representation as U_cif:
   0.20, -0.00, -0.01
          0.26,  0.00
                 0.14

Eigen analyses of B-cart:
  ------------------------------------------------
  | Eigenvector | Value   | Vector               |
  ------------------------------------------------
  | 1           |  20.609 | (0.00,  1.00, 0.00)  |
  | 2           |  16.617 | ( 0.95, 0.00, -0.31) |
  | 3           |  10.679 | ( 0.31, 0.00,  0.95) |
  ------------------------------------------------
ML estimate of  -log of scale factor:
  -2.35

Your data have been examined to determine the resolution limits of the data
along the reciprocal space axes (a*, b*, and c*).  These are expected to vary
slightly depending on unit cell parameters and overall resolution, but should
never be significantly different for complete data.  (This is distinct from the
amount of anisotropy present in the data, which changes the effective
resolution but does not actually exclude reflections.)

    overall d_min                = 1.400
    d_min along a*               = 1.562
    d_min along b*               = 1.424
    d_min along c*               = 1.412
    max. difference between axes = 0.150

Resolution limits are within expected tolerances.

The following table shows the completeness of the data to 5.0 A.  Poor
low-resolution completeness often leads to map distortions and other
difficulties, and is typically caused by problems with the crystal orientation
during data collection, overexposure of frames, interference with the beamstop,
or omission of reflections by data-processing software.
  ---------------------------------------------------------
  | Resolution range  | N(obs)/N(possible) | Completeness |
  ---------------------------------------------------------
  | 69.1970 - 10.7605 | [107/109]          | 0.982        |
  | 10.7605 -  8.5460 | [101/102]          | 0.990        |
  |  8.5460 -  7.4672 | [104/104]          | 1.000        |
  |  7.4672 -  6.7851 | [ 87/87 ]          | 1.000        |
  |  6.7851 -  6.2991 | [109/112]          | 0.973        |
  |  6.2991 -  5.9279 | [ 93/93 ]          | 1.000        |
  |  5.9279 -  5.6312 | [100/100]          | 1.000        |
  |  5.6312 -  5.3862 | [ 98/98 ]          | 1.000        |
  |  5.3862 -  5.1789 | [ 98/101]          | 0.970        |
  |  5.1789 -  5.0002 | [ 98/98 ]          | 1.000        |
  ---------------------------------------------------------

The original dataset contained unmerged intensities; the statistics below
are for the merged data.
              File name:                                       None
            Data labels:                                       None
            Space group:                                    C 1 2 1
              Unit cell: 53.1697, 61.2427, 69.2882, 90, 93.0452, 90
              Data type:                             xray.intensity
             Resolution:                          69.1904 - 1.40002
              Anomalous:                                      False
  Number of reflections:                                      41136
           Completeness:                                     94.12%

  Completeness should be used to determine if there is sufficient data for
  refinement and/or model-building. A value greater than 90% is generally
  desired, while a value less than 75% is considered poor. Values in between
  will provide less than optimal results.