Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2→105.9 Å / Num. obs: 31906 / % possible obs: 99.98 % / Redundancy: 13.5 % / Net I/σ(I): 18.4
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
Aimless
datascaling
MOLREP
phasing
Refinement
Resolution: 2→105.54 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.932 / SU B: 11.907 / SU ML: 0.156 / Cross valid method: THROUGHOUT / ESU R: 0.204 / ESU R Free: 0.183 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26911
2649
5 %
RANDOM
Rwork
0.22282
-
-
-
obs
0.22523
50047
99.99 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK