Type: DECTRIS PILATUS3 X 6M / Detector: PIXEL / Date: Jun 15, 2021
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9792 Å / Relative weight: 1
Reflection
Resolution: 2.13→46.15 Å / Num. obs: 54637 / % possible obs: 98.8 % / Redundancy: 4.9 % / CC1/2: 0.986 / CC star: 0.996 / Rmerge(I) obs: 0.12 / Rpim(I) all: 0.057 / Rrim(I) all: 0.133 / Χ2: 1.349 / Net I/av σ(I): 15.7 / Net I/σ(I): 6.2
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
2.13-2.18
3.1
1.013
1.02
2396
0.513
0.823
0.604
1.187
0.94
90.5
2.18-2.22
4.1
0.999
2648
0.596
0.521
1.134
0.938
97.4
2.22-2.26
4.6
0.913
2682
0.68
0.451
1.024
0.945
98.8
2.26-2.31
4.8
0.813
2723
0.759
0.393
0.907
0.953
99.6
2.31-2.36
5
0.707
2723
0.797
0.341
0.788
0.98
99.4
2.36-2.41
5
0.592
2656
0.838
0.285
0.66
1.028
99.1
2.41-2.47
5.1
0.541
2739
0.868
0.257
0.602
1.056
99.3
2.47-2.54
4.8
0.478
2684
0.877
0.234
0.535
1.085
99.4
2.54-2.61
5
0.379
2756
0.929
0.181
0.421
1.154
99.6
2.61-2.7
5.4
0.324
2682
0.945
0.149
0.358
1.188
99.6
2.7-2.79
5.3
0.274
2746
0.954
0.128
0.303
1.29
99.6
2.79-2.9
5.3
0.22
2735
0.972
0.102
0.243
1.502
99.6
2.9-3.04
5.1
0.181
2755
0.977
0.086
0.201
1.603
99.7
3.04-3.2
4.8
0.145
2748
0.984
0.071
0.162
1.783
99.5
3.2-3.4
5.3
0.13
2775
0.986
0.06
0.144
1.864
99.5
3.4-3.66
5.3
0.111
2762
0.984
0.051
0.123
1.861
99.6
3.66-4.03
5.1
0.096
2782
0.989
0.045
0.107
1.765
99.6
4.03-4.61
5.1
0.082
2813
0.992
0.038
0.091
1.604
99.8
4.61-5.81
5.2
0.067
2829
0.995
0.031
0.074
1.516
98.3
5.81-46.15
4.8
0.044
3003
0.998
0.022
0.05
1.393
98.4
-
Processing
Software
Name
Version
Classification
HKL-3000
datascaling
REFMAC
5.8.0267
refinement
PDB_EXTRACT
3.27
dataextraction
HKL-3000
datareduction
HKL-3000
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.13→46.15 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.948 / SU B: 14.135 / SU ML: 0.163 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.194 / ESU R Free: 0.175 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2336
2776
5.1 %
RANDOM
Rwork
0.1875
-
-
-
obs
0.1899
51807
98.08 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
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