Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9791 Å / Relative weight: 1
Reflection
Resolution: 1.65→30 Å / Num. obs: 89220 / % possible obs: 98.9 % / Redundancy: 9.9 % / Net I/σ(I): 38.3
Reflection shell
Resolution: 1.65→1.68 Å
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
HKL-2000
datareduction
HKL-2000
datascaling
AutoSol
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.65→30 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.957 / SU B: 2.013 / SU ML: 0.067 / Cross valid method: THROUGHOUT / ESU R: 0.097 / ESU R Free: 0.096 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20935
2330
5.1 %
RANDOM
Rwork
0.17679
-
-
-
obs
0.17842
43630
98.85 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK