Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: May 12, 2018
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Resolution: 1.78→50 Å / Num. obs: 21364 / % possible obs: 97.3 % / Redundancy: 9.1 % / Net I/σ(I): 17.2
Reflection shell
Resolution: 1.78→1.81 Å
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0218
refinement
HKL-2000
datareduction
HKL-2000
datascaling
MOLREP
phasing
Refinement
Resolution: 1.77→34.759 Å / Cor.coef. Fo:Fc: 0.913 / Cor.coef. Fo:Fc free: 0.881 / SU B: 3.381 / SU ML: 0.107 / Cross valid method: THROUGHOUT / ESU R: 0.196 / ESU R Free: 0.165 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25221
954
5.1 %
RANDOM
Rwork
0.21951
-
-
-
obs
0.22123
17641
84.55 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK