Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Jun 30, 2016
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Resolution: 1.45→30 Å / Num. obs: 4078 / % possible obs: 99.8 % / Redundancy: 7.6 % / Net I/σ(I): 14.5
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
HKL-3000
datareduction
HKL-3000
datascaling
SHELXDE
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.45→28.99 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.949 / SU B: 2.069 / SU ML: 0.037 / Cross valid method: THROUGHOUT / ESU R: 0.017 / ESU R Free: 0.015 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1934
175
4.4 %
RANDOM
Rwork
0.14799
-
-
-
obs
0.15017
3793
97.76 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å