Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9792 Å / Relative weight: 1
Reflection
Resolution: 2.11→43.54 Å / Num. obs: 20624 / % possible obs: 97.5 % / Redundancy: 5.6 % / CC1/2: 0.999 / CC star: 1 / Rmerge(I) obs: 0.063 / Rpim(I) all: 0.028 / Rrim(I) all: 0.07 / Χ2: 1.136 / Net I/av σ(I): 26 / Net I/σ(I): 7.8
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. unique obs
CC1/2
CC star
Rpim(I) all
Rrim(I) all
Χ2
% possible all
2.11-2.15
2
0.721
1.08
744
0.503
0.818
0.554
0.915
1.057
74
2.15-2.19
2.4
0.678
903
0.538
0.837
0.479
0.836
1.051
85.3
2.19-2.23
3
0.622
957
0.638
0.883
0.396
0.742
0.987
93.1
2.23-2.27
3.8
0.576
1012
0.72
0.915
0.33
0.668
1.037
97.6
2.27-2.32
4.5
0.479
1039
0.834
0.954
0.247
0.541
1.035
99.5
2.32-2.38
5.3
0.434
1038
0.867
0.964
0.206
0.482
1.044
99.7
2.38-2.44
5.4
0.375
1032
0.905
0.975
0.175
0.415
1.077
99.9
2.44-2.5
6
0.324
1031
0.933
0.983
0.143
0.355
1.039
99.9
2.5-2.58
6.6
0.28
1055
0.957
0.989
0.117
0.304
1.04
100
2.58-2.66
6.7
0.236
1050
0.968
0.992
0.099
0.256
1.077
99.7
2.66-2.75
6.6
0.188
1044
0.983
0.996
0.079
0.205
1.089
100
2.75-2.86
6.5
0.15
1055
0.987
0.997
0.064
0.164
1.059
100
2.86-2.99
5.9
0.114
1035
0.991
0.998
0.051
0.125
1.077
99.6
2.99-3.15
6.6
0.094
1074
0.995
0.999
0.039
0.102
1.117
100
3.15-3.35
6.7
0.079
1059
0.995
0.999
0.033
0.086
1.182
100
3.35-3.61
6.6
0.058
1058
0.998
0.999
0.025
0.063
1.208
99.9
3.61-3.97
6
0.049
1075
0.998
1
0.022
0.053
1.309
100
3.97-4.54
6.7
0.043
1081
0.998
1
0.018
0.046
1.303
100
4.54-5.72
6.2
0.04
1102
0.998
1
0.017
0.044
1.227
99.7
5.72-43.54
5.8
0.035
1180
0.999
1
0.016
0.038
1.333
99.7
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0425
refinement
HKL-3000
datascaling
HKL-3000
datareduction
HKL-3000
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.11→43.54 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.945 / SU B: 12.568 / SU ML: 0.152 / Cross valid method: THROUGHOUT / ESU R: 0.209 / ESU R Free: 0.184 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24552
1024
5 %
RANDOM
Rwork
0.20104
-
-
-
obs
0.20338
19550
97.35 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK