Cosym 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)
0.931 9.67 0.97 *** 2 |(0, 1, 0)
0.936 9.73 0.97 *** 2 |(0, 0, 1)
0.936 9.73 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 9.68 0.0 a+b,-a+b,c
P 4/m 0.000 0.01 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
P 1 2/m 1 0.000 0.04 9.73 9.69 0.0 b,c,a
C 1 2/m 1 0.000 0.04 9.73 9.69 0.0 a-b,a+b,c
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 -0.01 9.69 9.70 0.0 a+b,-a+b,c
P 1 2/m 1 0.000 -0.04 9.67 9.70 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 90.0 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 0.992 -0.000 -1.35
1 1001 to 1600 0.992 0.000 -0.02
2 2001 to 2600 0.992 0.000 0.33
3 3001 to 3599 0.991 0.000 1.03
Cluster No. datasets Datasets Height Multiplicity Completeness
1 2 0 3 0.0023 3.3 0.68
2 3 0 2 3 0.0037 5.9 0.76
3 4 0 1 2 3 0.0044 8.1 0.83
Cluster No. datasets Datasets Height Multiplicity Completeness
1 2 1 2 0.00088 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 Low resolution High resolution
Resolution (Å) 68.37 - 1.78 68.42 - 4.83 1.81 - 1.78
Observations 216894 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) 30.0 56.3 2.4
Rmerge 0.057 0.049 0.155
Rmeas 0.060 0.050 0.213
Rpim 0.016 0.013 0.146
CC½ 0.999 0.998 0.955
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 15.34 100.00 276.6 56.3 0.049 0.050 0.013 0.026 0.998* -0.135
4.83 - 3.84 20602 1269 16.23 100.00 405.8 59.9 0.046 0.048 0.012 0.024 0.999* -0.007
3.84 - 3.35 20449 1258 16.26 100.00 307.3 55.7 0.049 0.051 0.012 0.026 0.999* -0.158
3.35 - 3.05 20534 1226 16.75 100.00 211.5 51.0 0.054 0.056 0.013 0.028 0.999* -0.093
3.05 - 2.83 20413 1221 16.72 100.00 145.6 44.5 0.061 0.063 0.015 0.032 0.999* -0.089
2.83 - 2.66 20945 1230 17.03 100.00 120.8 42.1 0.067 0.069 0.016 0.036 0.998* -0.182
2.66 - 2.53 20255 1200 16.88 100.00 95.5 36.0 0.075 0.077 0.019 0.041 0.998* 0.051
2.53 - 2.42 16542 1212 13.65 100.00 85.1 30.7 0.081 0.084 0.023 0.048 0.997* -0.044
2.42 - 2.32 12326 1208 10.20 100.00 76.2 26.1 0.083 0.088 0.027 0.059 0.996* -0.004
2.32 - 2.24 10346 1209 8.56 100.00 73.0 22.9 0.085 0.091 0.031 0.065 0.994* -0.060
2.24 - 2.17 8654 1193 7.25 99.92 64.4 19.5 0.089 0.096 0.035 0.070 0.992* -0.140
2.17 - 2.11 6964 1189 5.86 99.41 54.8 15.5 0.100 0.110 0.044 0.093 0.991* -0.115
2.11 - 2.06 5481 1148 4.77 96.15 49.7 13.0 0.101 0.113 0.049 0.106 0.991* 0.011
2.06 - 2.01 4333 1108 3.91 92.72 42.8 10.7 0.112 0.128 0.061 0.130 0.984* -0.014
2.01 - 1.96 3142 1028 3.06 86.46 36.7 8.4 0.124 0.148 0.079 0.169 0.975* -0.039
1.96 - 1.92 2119 928 2.28 77.46 33.4 6.9 0.125 0.154 0.089 0.174 0.964* -0.406
1.92 - 1.88 1174 719 1.63 60.27 28.0 5.0 0.142 0.188 0.122 0.253 0.947* 0.953
1.88 - 1.84 819 566 1.45 49.00 24.7 4.2 0.161 0.219 0.147 0.368 0.937* 0.000
1.84 - 1.81 487 381 1.28 31.54 22.4 3.6 0.195 0.268 0.183 0.324 0.906* 0.000
1.81 - 1.78 137 126 1.09 10.61 15.2 2.4 0.155 0.213 0.146 9.436 0.955* 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