xia2.multiplex report

Cosym Analysis

Symmetry analysis

Scoring individual symmetry operations

likelihood Z-CC CC Operator
0.944 9.86 0.99 *** 4 |(0, 0, 1)
0.944 9.86 0.99 *** 4^-1 |(0, 0, 1)
0.941 9.82 0.98 *** 2 |(1, 0, 0)
0.946 9.91 0.99 *** 2 |(0, 1, 0)
0.936 9.73 0.97 *** 2 |(0, 0, 1)
0.947 9.94 0.99 *** 2 |(1, 1, 0)
0.940 9.79 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
P 4/m 0.000 -0.05 9.82 9.86 0.0 -a,b,-c
P m m m 0.000 -0.05 9.82 9.86 0.0 -a,b,-c
C m m m 0.000 -0.04 9.82 9.86 0.0 a-b,a+b,c
C 1 2/m 1 0.000 0.11 9.94 9.83 0.0 a-b,a+b,c
P 1 2/m 1 0.000 0.07 9.91 9.83 0.0 -a,b,-c
P 1 2/m 1 0.000 -0.03 9.82 9.85 0.0 -b,-a,-c
C 1 2/m 1 0.000 -0.06 9.79 9.85 0.0 a+b,-a+b,c
P 1 2/m 1 0.000 -0.14 9.73 9.86 0.0 -a,-c,-b
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, 90.000, 90.000, 90.000
Reindex operator -x,y,-z
Laue group probability 1.000
Laue group confidence 1.000

Cosym plots

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
0 1 to 600 0.993 -0.000 -1.04
1 1 to 600 0.993 -0.000 -0.49
2 1 to 600 0.992 0.000 0.26
3 1 to 600 0.992 0.001 1.27

Intensity clustering

Hierarchical correlation coefficient clustering

Cluster No. datasets Datasets Height Multiplicity Completeness
1 2 0 3 0.0031 5.6 0.81
2 2 1 2 0.0035 5.7 0.79
3 4 0 1 2 3 0.0072 10.4 0.86

Cosym coordinate clustering

Cosym cluster plots

Principal component analysis

Hierarchical cos angle clustering

Cluster No. datasets Datasets Height Multiplicity Completeness
1 2 1 2 4.5e-06 5.7 0.79
2 3 1 2 3 6e-05 8.1 0.83
3 4 0 1 2 3 0.12 10.4 0.86

Detailed statistics for dataset All data

Overall (4 datasets)

Overall Low resolution High resolution
Resolution (Å) 68.37 - 1.78 68.42 - 4.83 1.81 - 1.78
Observations 217607 21228 138
Unique reflections 20800 1380 126
Multiplicity 10.5 15.4 1.1
Completeness 85.67% 100.00% 10.61%
Mean I/σ(I) 30.4 57.2 2.4
Rmerge 0.057 0.048 0.153
Rmeas 0.059 0.050 0.211
Rpim 0.016 0.013 0.145
CC½ 0.999 0.999 0.943

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 21228 1380 15.38 100.00 294.1 57.2 0.048 0.050 0.013 0.025 0.999* -0.131
4.83 - 3.84 20682 1269 16.30 100.00 432.0 61.0 0.046 0.047 0.011 0.024 0.999* -0.116
3.84 - 3.35 20523 1258 16.31 100.00 329.1 56.7 0.048 0.050 0.012 0.027 0.999* -0.027
3.35 - 3.05 20609 1226 16.81 100.00 227.2 51.7 0.053 0.055 0.013 0.028 0.999* -0.028
3.05 - 2.83 20502 1221 16.79 100.00 156.7 45.2 0.060 0.062 0.015 0.032 0.999* -0.063
2.83 - 2.66 21028 1230 17.10 100.00 130.2 42.7 0.066 0.068 0.016 0.035 0.998* -0.112
2.66 - 2.53 20332 1200 16.94 100.00 103.1 36.4 0.074 0.077 0.018 0.040 0.998* -0.021
2.53 - 2.42 16607 1212 13.70 100.00 91.8 31.1 0.080 0.084 0.022 0.048 0.997* -0.087
2.42 - 2.32 12375 1208 10.24 100.00 82.3 26.4 0.083 0.088 0.027 0.059 0.996* 0.025
2.32 - 2.24 10389 1209 8.59 100.00 79.0 23.2 0.085 0.090 0.030 0.064 0.996* -0.070
2.24 - 2.17 8661 1193 7.26 99.92 69.6 19.6 0.089 0.096 0.035 0.070 0.993* -0.092
2.17 - 2.11 6966 1189 5.86 99.41 59.2 15.6 0.100 0.109 0.044 0.092 0.992* -0.122
2.11 - 2.06 5485 1148 4.78 96.15 53.7 13.0 0.100 0.112 0.049 0.104 0.991* 0.026
2.06 - 2.01 4335 1108 3.91 92.72 46.2 10.8 0.111 0.127 0.060 0.129 0.984* -0.042
2.01 - 1.96 3144 1028 3.06 86.46 39.5 8.4 0.122 0.145 0.077 0.166 0.975* 0.011
1.96 - 1.92 2121 929 2.28 77.55 35.9 6.9 0.124 0.153 0.089 0.173 0.964* -0.363
1.92 - 1.88 1176 719 1.64 60.27 30.2 5.0 0.143 0.190 0.123 0.253 0.946* 0.938
1.88 - 1.84 819 566 1.45 49.00 26.6 4.2 0.159 0.216 0.146 0.364 0.938* 0.000
1.84 - 1.81 487 381 1.28 31.54 24.1 3.6 0.194 0.267 0.183 0.313 0.908* 0.000
1.81 - 1.78 138 126 1.10 10.61 16.4 2.4 0.153 0.211 0.145 1.345 0.943* 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