Cosym Analysis

Scoring individual symmetry operations

likelihood Z-CC CC Operator
0.943 9.86 0.99 *** 2 |(1, 0, 0)
0.944 9.86 0.99 *** 4 |(0, 0, 1)
0.941 9.82 0.98 *** 2 |(0, 1, 0)
0.943 9.85 0.99 *** 2 |(-1, 1, 0)
0.943 9.86 0.99 *** 2 |(1, 1, 0)
0.942 9.84 0.98 *** 2 |(0, 0, 1)
0.944 9.86 0.99 *** 4^-1 |(0, 0, 1)

Scoring all possible subgroups

Patterson group Likelihood NetZcc Zcc+ Zcc- delta Reindex operator
P 4/m m m *** 1.000 9.85 9.85 0.00 0.0 -a,-b,c
P 4/m 0.000 0.01 9.86 9.84 0.0 -a,-b,c
C m m m 0.000 -0.00 9.85 9.85 0.0 a+b,-a+b,c
P m m m 0.000 -0.02 9.84 9.86 0.0 -a,-b,c
C 1 2/m 1 0.000 0.01 9.86 9.85 0.0 a-b,a+b,c
P 1 2/m 1 0.000 0.01 9.86 9.85 0.0 -b,-a,-c
C 1 2/m 1 0.000 0.00 9.85 9.85 0.0 a+b,-a+b,c
P 1 2/m 1 0.000 -0.01 9.84 9.85 0.0 -a,-c,-b
P 1 2/m 1 0.000 -0.04 9.82 9.86 0.0 -a,-b,c
P -1 0.000 -9.85 0.00 9.85 0.0 -a,-b,c
Best solution P 4/m m m
Unit cell 68.360 68.360 103.953 90.0 90.0 90.0
Reindex operator -x,-y,z
Laue group probability 1.000
Laue group confidence 1.000
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
Dataset Batches CC½ ΔCC½ σ
0 1 to 600 0.991 -0.001 -0.90
2 2001 to 2600 0.991 -0.001 -0.81
3 3001 to 3599 0.990 0.001 0.66
1 1001 to 1600 0.989 0.001 1.05
Cluster No. datasets Datasets Height Multiplicity Completeness
1 2 0 3 0.0021 3.3 0.68
2 2 1 2 0.003 5.6 0.79
3 4 0 1 2 3 0.004 8.1 0.83
Cluster No. datasets Datasets Height Multiplicity Completeness
1 2 1 2 9.8e-06 5.6 0.79
2 3 1 2 3 0.0092 5.6 0.79
3 4 0 1 2 3 0.032 8.1 0.83

Detailed statistics for dataset All data

Overall Low resolution High resolution
Resolution (Å) 68.37 - 1.78 68.42 - 4.83 1.81 - 1.78
Observations 216645 21115 137
Unique reflections 20799 1380 126
Multiplicity 10.4 15.3 1.1
Completeness 85.67% 100.00% 10.61%
Mean I/σ(I) 29.7 59.3 2.1
Rmerge 0.058 0.048 0.157
Rmeas 0.061 0.050 0.214
Rpim 0.016 0.012 0.146
CC½ 0.999 0.999 0.956
Resolution (Å) N(obs) N(unique) Multiplicity Completeness Mean I Mean I/σ(I) Rmerge Rmeas Rpim CC½ CCano
68.42 - 4.83 21115 1380 15.30 100.00 276.5 59.3 0.048 0.050 0.012 0.999* -0.027
4.83 - 3.84 20543 1269 16.19 100.00 405.7 63.2 0.045 0.047 0.011 0.999* -0.201
3.84 - 3.35 20394 1258 16.21 100.00 307.4 57.7 0.048 0.050 0.012 0.999* -0.124
3.35 - 3.05 20507 1226 16.73 100.00 211.6 51.5 0.054 0.056 0.013 0.999* 0.014
3.05 - 2.83 20398 1221 16.71 100.00 145.7 44.1 0.061 0.063 0.015 0.999* -0.061
2.83 - 2.66 20929 1230 17.02 100.00 120.8 41.1 0.068 0.070 0.017 0.998* -0.251
2.66 - 2.53 20244 1200 16.87 100.00 95.5 34.6 0.077 0.080 0.019 0.998* 0.012
2.53 - 2.42 16539 1212 13.65 100.00 85.0 29.3 0.085 0.088 0.024 0.997* -0.055
2.42 - 2.32 12327 1208 10.20 100.00 75.9 24.8 0.088 0.093 0.029 0.995* -0.040
2.32 - 2.24 10340 1209 8.55 100.00 72.6 21.6 0.090 0.096 0.033 0.992* -0.022
2.24 - 2.17 8652 1193 7.25 99.92 63.9 18.2 0.095 0.103 0.038 0.991* -0.159
2.17 - 2.11 6965 1189 5.86 99.41 54.4 14.3 0.109 0.119 0.048 0.987* -0.139
2.11 - 2.06 5481 1148 4.77 96.15 49.2 11.9 0.109 0.122 0.053 0.987* -0.024
2.06 - 2.01 4333 1108 3.91 92.72 42.3 9.7 0.124 0.142 0.068 0.977* -0.024
2.01 - 1.96 3142 1028 3.06 86.46 36.3 7.6 0.136 0.162 0.086 0.967* -0.013
1.96 - 1.92 2119 928 2.28 77.46 33.1 6.2 0.132 0.164 0.095 0.957* -0.378
1.92 - 1.88 1174 719 1.63 60.27 27.9 4.4 0.148 0.195 0.125 0.941* 0.942
1.88 - 1.84 819 566 1.45 49.00 24.5 3.8 0.176 0.238 0.159 0.927* 0.000
1.84 - 1.81 487 381 1.28 31.54 22.2 3.2 0.215 0.295 0.201 0.885* 0.000
1.81 - 1.78 137 126 1.09 10.61 15.2 2.1 0.157 0.214 0.146 0.956* 0.000
*significant at p=0.01
Zwart, P. H., Grosse-Kunstleve, R. W. & Adams, P. D. (2005). CCP4 Newsl. 43, contribution 7.

Analysis plots

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