Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.5→45 Å / Num. obs: 89458 / % possible obs: 95.9 % / Redundancy: 3.1 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 14
Reflection shell
Resolution: 1.5→1.6 Å / Rmerge(I) obs: 0.53 / % possible all: 94.8
-
Processing
Software
Name
Version
Classification
REFMAC
5.7.0032
refinement
XDS
datareduction
XSCALE
datascaling
SHARP
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.5→15 Å / Cor.coef. Fo:Fc: 0.977 / Cor.coef. Fo:Fc free: 0.969 / SU B: 2.323 / SU ML: 0.038 / Cross valid method: THROUGHOUT / ESU R: 0.074 / ESU R Free: 0.062 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.16393
4473
5 %
RANDOM
Rwork
0.1324
-
-
-
obs
0.13397
84984
96.07 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK