Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 2.4→60 Å / Num. obs: 8308 / % possible obs: 95 % / Observed criterion σ(I): 0 / Redundancy: 6.1 % / Rmerge(I) obs: 0.04 / Net I/σ(I): 27.7
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0107
refinement
XDS
datareduction
XDS
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 2.4→57.54 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.908 / SU B: 11.885 / SU ML: 0.259 / Cross valid method: THROUGHOUT / ESU R: 0.416 / ESU R Free: 0.299 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.28231
427
5.2 %
RANDOM
Rwork
0.20424
-
-
-
obs
0.20812
7855
95.25 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK