Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Dec 15, 2017
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97853 Å / Relative weight: 1
Reflection
Resolution: 2.6→75.6 Å / Num. obs: 9243 / % possible obs: 100 % / Redundancy: 16.3 % / Rmerge(I) obs: 0.096 / Net I/σ(I): 37.3
Reflection shell
Resolution: 2.6→2.69 Å
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0189
refinement
HKL-3000
datareduction
HKL-3000
datascaling
SHELXDE
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.61→30 Å / Cor.coef. Fo:Fc: 0.928 / Cor.coef. Fo:Fc free: 0.888 / SU B: 12.443 / SU ML: 0.242 / Cross valid method: THROUGHOUT / ESU R: 0.488 / ESU R Free: 0.307 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25674
383
4.8 %
RANDOM
Rwork
0.21025
-
-
-
obs
0.21238
7578
86.34 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å