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: 1.05→30 Å / Num. obs: 19098 / % possible obs: 98.1 % / Redundancy: 2 % / Rsym value: 0.12 / Net I/σ(I): 24
Reflection shell
Resolution: 1.05→1.09 Å / Redundancy: 1.9 % / CC1/2: 0.653 / % possible all: 96.4
-
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: 1.05→30 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.959 / Cross valid method: THROUGHOUT / ESU R: 0.026 / ESU R Free: 0.027 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.17491
1023
5.1 %
RANDOM
Rwork
0.15521
-
-
-
obs
0.1562
19098
99.45 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å