xia2.multiplex report

Cosym Analysis

Symmetry analysis

Scoring individual symmetry operations

likelihood Z-CC CC Operator
0.933 9.69 0.97 *** 4 |(0, 0, 1)
0.933 9.69 0.97 *** 4^-1 |(0, 0, 1)
0.934 9.70 0.97 *** 2 |(1, 0, 0)
0.932 9.67 0.97 *** 2 |(0, 1, 0)
0.936 9.73 0.97 *** 2 |(0, 0, 1)
0.937 9.74 0.97 *** 2 |(1, 1, 0)
0.933 9.69 0.97 *** 2 |(-1, 1, 0)

Scoring all possible subgroups

Patterson group Likelihood NetZcc Zcc+ Zcc- delta Reindex operator
P 4/m m m *** 1.000 9.70 9.70 0.00 0.0 -a,b,-c
C m m m 0.000 0.03 9.72 9.69 0.0 a-b,a+b,c
P 4/m 0.000 0.00 9.70 9.70 0.0 -a,b,-c
P m m m 0.000 -0.00 9.70 9.70 0.0 -a,b,-c
C 1 2/m 1 0.000 0.04 9.74 9.70 0.0 a-b,a+b,c
P 1 2/m 1 0.000 0.03 9.73 9.70 0.0 -a,-c,-b
P 1 2/m 1 0.000 -0.00 9.70 9.70 0.0 -b,-a,-c
C 1 2/m 1 0.000 -0.02 9.69 9.70 0.0 a+b,-a+b,c
P 1 2/m 1 0.000 -0.03 9.67 9.71 0.0 -a,b,-c
P -1 0.000 -9.70 0.00 9.70 0.0 -a,b,-c
Best solution P 4/m m m
Unit cell 68.360, 68.360, 103.953, 90.000, 90.000, 90.000
Reindex operator -x,y,-z
Laue group probability 1.000
Laue group confidence 1.000

Cosym plots

Cluster comparison

Data sets

Experiment number scan image range image range in use associated batch range Image template
0 (1, 600) (1, 600) (0, 599) /dls/mx/data/mx21314/mx21314-30/VMXi-AB0813/well_112/images/image_17578_master.h5
1 (1, 600) (1, 600) (600, 1199) /dls/mx/data/mx21314/mx21314-30/VMXi-AB0813/well_12/images/image_17586_master.h5
2 (1, 600) (1, 600) (1200, 1799) /dls/mx/data/mx21314/mx21314-30/VMXi-AB0813/well_151/images/image_17607_master.h5
3 (1, 600) (1, 600) (1800, 2399) /dls/mx/data/mx21314/mx21314-30/VMXi-AB0813/well_46/images/image_17657_master.h5

Unit cell analysis

Orientation analysis

ΔCC½ analysis

Dataset Batches CC½ ΔCC½ σ Compl. (%)
0 1 to 600 0.992 -0.000 -1.40 82.9
2 1 to 600 0.992 0.000 0.16 83.8
1 1 to 600 0.992 0.000 0.27 83.8
3 1 to 599 0.991 0.000 0.97 81.7

Intensity clustering

Correlation coefficient clustering

Cluster No. datasets Datasets Height Multiplicity Completeness
1 2 0 3 0.0021 3.3 0.68
2 2 1 2 0.0033 5.6 0.79
3 4 0 1 2 3 0.004 8.1 0.83

Cos angle clustering

Cluster No. datasets Datasets Height Multiplicity Completeness
1 2 1 2 0.00087 5.6 0.79
2 2 0 3 0.014 3.3 0.68
3 4 0 1 2 3 0.048 8.1 0.83

Detailed statistics for dataset All data

Overall

Overall Low resolution High resolution
Resolution (Å) 68.37 - 1.78 68.42 - 4.83 1.81 - 1.78
Observations 216892 21172 137
Unique reflections 20799 1380 126
Multiplicity 10.4 15.3 1.1
Completeness 85.67% 100.00% 10.61%
Mean I/σ(I) 30.2 57.0 2.4
Rmerge 0.057 0.047 0.155
Rmeas 0.059 0.049 0.212
Rpim 0.016 0.012 0.145
CC½ 0.999 0.999 0.958

Resolution shells

Resolution (Å) N(obs) N(unique) Multiplicity Completeness Mean I Mean I/σ(I) Rmerge Rmeas Rpim Ranom CC½ CCano
68.42 - 4.83 21172 1380 15.34 100.00 286.4 57.0 0.047 0.049 0.012 0.025 0.999* -0.162
4.83 - 3.84 20606 1269 16.24 100.00 420.5 60.6 0.045 0.047 0.011 0.024 0.999* 0.014
3.84 - 3.35 20449 1258 16.26 100.00 318.8 56.3 0.048 0.050 0.012 0.026 0.999* -0.171
3.35 - 3.05 20533 1226 16.75 100.00 219.6 51.4 0.054 0.055 0.013 0.028 0.999* -0.077
3.05 - 2.83 20413 1221 16.72 100.00 151.2 44.9 0.060 0.062 0.015 0.032 0.999* -0.074
2.83 - 2.66 20944 1230 17.03 100.00 125.4 42.4 0.066 0.068 0.016 0.036 0.998* -0.168
2.66 - 2.53 20254 1200 16.88 100.00 99.2 36.2 0.075 0.077 0.019 0.041 0.998* 0.062
2.53 - 2.42 16541 1212 13.65 100.00 88.4 30.9 0.081 0.084 0.023 0.048 0.997* -0.046
2.42 - 2.32 12326 1208 10.20 100.00 79.1 26.3 0.083 0.088 0.027 0.059 0.996* -0.001
2.32 - 2.24 10344 1209 8.56 100.00 75.8 23.0 0.085 0.091 0.031 0.064 0.994* -0.077
2.24 - 2.17 8654 1193 7.25 99.92 66.9 19.6 0.090 0.097 0.036 0.071 0.992* -0.146
2.17 - 2.11 6964 1189 5.86 99.41 56.9 15.6 0.101 0.111 0.044 0.093 0.991* -0.125
2.11 - 2.06 5481 1148 4.77 96.15 51.6 13.0 0.102 0.114 0.050 0.107 0.990* -0.010
2.06 - 2.01 4333 1108 3.91 92.72 44.5 10.7 0.114 0.130 0.062 0.130 0.983* -0.019
2.01 - 1.96 3142 1028 3.06 86.46 38.1 8.4 0.126 0.150 0.080 0.170 0.974* -0.031
1.96 - 1.92 2119 928 2.28 77.46 34.7 6.9 0.125 0.155 0.090 0.174 0.963* -0.418
1.92 - 1.88 1174 719 1.63 60.27 29.2 5.0 0.142 0.188 0.122 0.252 0.947* 0.947
1.88 - 1.84 819 566 1.45 49.00 25.7 4.2 0.162 0.220 0.148 0.368 0.937* 0.000
1.84 - 1.81 487 381 1.28 31.54 23.3 3.6 0.196 0.269 0.184 0.325 0.903* 0.000
1.81 - 1.78 137 126 1.09 10.61 15.8 2.4 0.155 0.212 0.145 9.502 0.958* 0.000
*significant at p=0.01

Xtriage

2 alerts

7 checks passed

Zwart, P. H., Grosse-Kunstleve, R. W. & Adams, P. D. (2005). CCP4 Newsl. 43, contribution 7.

Analysis plots

Analysis by resolution

Analysis by image number

Experiment number scan image range image range in use associated batch range Image template
0 (1, 600) (1, 600) (0, 599) /dls/mx/data/mx21314/mx21314-30/VMXi-AB0813/well_112/images/image_17578_master.h5
1 (1, 600) (1, 600) (600, 1199) /dls/mx/data/mx21314/mx21314-30/VMXi-AB0813/well_12/images/image_17586_master.h5
2 (1, 600) (1, 600) (1200, 1799) /dls/mx/data/mx21314/mx21314-30/VMXi-AB0813/well_151/images/image_17607_master.h5
3 (1, 600) (1, 600) (1800, 2399) /dls/mx/data/mx21314/mx21314-30/VMXi-AB0813/well_46/images/image_17657_master.h5

Miscellaneous