Cosym Analysis

Scoring individual symmetry operations

likelihood Z-CC CC Operator
0.943 9.85 0.98 *** 4 |(0, 0, 1)
0.943 9.85 0.98 *** 4^-1 |(0, 0, 1)
0.942 9.83 0.98 *** 2 |(1, 0, 0)
0.945 9.88 0.99 *** 2 |(0, 1, 0)
0.943 9.85 0.99 *** 2 |(0, 0, 1)
0.944 9.88 0.99 *** 2 |(1, 1, 0)
0.942 9.84 0.98 *** 2 |(-1, 1, 0)

Scoring all possible subgroups

Patterson group Likelihood NetZcc Zcc+ Zcc- delta Reindex operator
P 4/m m m *** 1.000 9.85 9.85 0.00 0.0 -a,-b,c
C m m m 0.000 0.01 9.86 9.85 0.0 a+b,-a+b,c
P m m m 0.000 0.00 9.85 9.85 0.0 -a,-b,c
P 4/m 0.000 -0.01 9.85 9.86 0.0 -a,-b,c
P 1 2/m 1 0.000 0.04 9.88 9.85 0.0 -a,-b,c
C 1 2/m 1 0.000 0.03 9.88 9.85 0.0 a-b,a+b,c
P 1 2/m 1 0.000 -0.00 9.85 9.85 0.0 b,c,a
C 1 2/m 1 0.000 -0.02 9.84 9.86 0.0 a+b,-a+b,c
P 1 2/m 1 0.000 -0.03 9.83 9.86 0.0 -b,-a,-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 0.993 -0.001 -1.29
1 1001 to 1600 0.992 0.000 0.05
2 2001 to 2600 0.992 0.000 0.09
3 3001 to 3599 0.991 0.001 1.15
Cluster No. datasets Datasets Height Multiplicity Completeness
1 2 0 3 0.0021 3.3 0.68
2 2 1 2 0.0029 5.6 0.79
3 4 0 1 2 3 0.0038 8.1 0.83
Cluster No. datasets Datasets Height Multiplicity Completeness
1 2 1 2 9.6e-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 216749 21131 137
Unique reflections 20799 1380 126
Multiplicity 10.4 15.3 1.1
Completeness 85.67% 100.00% 10.61%
Mean I/σ(I) 30.6 60.3 2.2
Rmerge 0.057 0.047 0.139
Rmeas 0.059 0.048 0.192
Rpim 0.016 0.012 0.132
CC½ 0.999 0.999 0.965
Resolution (Å) N(obs) N(unique) Multiplicity Completeness Mean I Mean I/σ(I) Rmerge Rmeas Rpim Ranom CC½ CCano
68.42 - 4.83 21131 1380 15.31 100.00 263.5 60.3 0.047 0.048 0.012 0.025 0.999* -0.147
4.83 - 3.84 20567 1269 16.21 100.00 386.9 64.3 0.045 0.047 0.011 0.023 0.999* -0.124
3.84 - 3.35 20421 1258 16.23 100.00 293.3 58.9 0.048 0.050 0.012 0.026 0.999* -0.096
3.35 - 3.05 20516 1226 16.73 100.00 201.8 52.8 0.054 0.056 0.013 0.028 0.999* 0.005
3.05 - 2.83 20404 1221 16.71 100.00 139.0 45.4 0.061 0.062 0.015 0.032 0.999* -0.097
2.83 - 2.66 20944 1230 17.03 100.00 115.3 42.4 0.067 0.069 0.016 0.036 0.998* -0.156
2.66 - 2.53 20248 1200 16.87 100.00 91.2 35.7 0.075 0.077 0.019 0.039 0.998* 0.017
2.53 - 2.42 16539 1212 13.65 100.00 81.3 30.3 0.081 0.084 0.023 0.047 0.997* -0.052
2.42 - 2.32 12324 1208 10.20 100.00 72.7 25.6 0.083 0.087 0.027 0.060 0.996* 0.007
2.32 - 2.24 10345 1209 8.56 100.00 69.6 22.4 0.084 0.090 0.030 0.065 0.994* 0.011
2.24 - 2.17 8654 1193 7.25 99.92 61.3 18.9 0.088 0.095 0.035 0.070 0.993* -0.115
2.17 - 2.11 6964 1189 5.86 99.41 52.2 14.9 0.099 0.109 0.044 0.097 0.991* -0.087
2.11 - 2.06 5481 1148 4.77 96.15 47.3 12.4 0.099 0.111 0.048 0.109 0.991* 0.016
2.06 - 2.01 4333 1108 3.91 92.72 40.8 10.2 0.112 0.129 0.061 0.130 0.983* -0.018
2.01 - 1.96 3142 1028 3.06 86.46 34.8 7.9 0.124 0.148 0.079 0.172 0.974* -0.040
1.96 - 1.92 2119 928 2.28 77.46 31.7 6.4 0.123 0.152 0.087 0.171 0.966* -0.413
1.92 - 1.88 1174 719 1.63 60.27 26.6 4.6 0.141 0.186 0.120 0.247 0.947* 0.946
1.88 - 1.84 819 566 1.45 49.00 23.4 3.9 0.163 0.221 0.148 0.371 0.936* 0.000
1.84 - 1.81 487 381 1.28 31.54 21.2 3.3 0.194 0.266 0.181 0.306 0.904* 0.000
1.81 - 1.78 137 126 1.09 10.61 14.5 2.2 0.139 0.192 0.132 9.536 0.965* 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