Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 1.85→50.01 Å / % possible obs: 99.9 % / Redundancy: 25.6 % / Net I/σ(I): 46
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
HKL-2000
dataprocessing
HKL-2000
datascaling
Refinement
Resolution: 1.85→50.01 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.953 / SU B: 2.422 / SU ML: 0.073 / Cross valid method: THROUGHOUT / ESU R: 0.114 / ESU R Free: 0.113 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20117
3814
4.9 %
RANDOM
Rwork
0.1631
-
-
-
obs
0.16497
73450
97.31 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK