Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9792 Å / Relative weight: 1
Reflection
Resolution: 1.7→50 Å / Num. obs: 38126 / % possible obs: 99.5 % / Redundancy: 13.2 % / Rsym value: 0.612 / Net I/σ(I): 62.2
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
HKL-2000
datareduction
HKL-2000
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.7→50 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.963 / SU B: 3.349 / SU ML: 0.048 / Cross valid method: THROUGHOUT / ESU R: 0.082 / ESU R Free: 0.071 / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.189
1868
4.9 %
RANDOM
Rwork
0.164
-
-
-
obs
0.165
36033
99.4 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å