Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.105 Å / Relative weight: 1
Reflection
Resolution: 2.5→50 Å / Num. obs: 6468 / % possible obs: 98.8 % / Redundancy: 12.6 % / Rmerge(I) obs: 0.13 / Net I/σ(I): 23.7
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0103
refinement
HKL-2000
datareduction
HKL-2000
datascaling
AutoSol
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.51→49.34 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.934 / SU B: 9.857 / SU ML: 0.212 / Cross valid method: THROUGHOUT / ESU R: 3.536 / ESU R Free: 0.312 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23902
720
10 %
RANDOM
Rwork
0.19067
-
-
-
obs
0.19547
6468
98.68 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK