Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2→69.32 Å / Num. obs: 27009 / % possible obs: 100 % / Redundancy: 7 % / Rsym value: 0.117 / Net I/σ(I): 21.8
Reflection shell
Resolution: 2→2.03 Å / Rmerge(I) obs: 0.521
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
HKL-2000
datareduction
HKL-2000
datascaling
AutoSol
phasing
Refinement
Method to determine structure: SAD / Resolution: 2→69.32 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.938 / SU B: 5.07 / SU ML: 0.138 / Cross valid method: THROUGHOUT / ESU R: 0.212 / ESU R Free: 0.176 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23523
1307
4.9 %
RANDOM
Rwork
0.19235
-
-
-
obs
0.19448
25558
99.43 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å