Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Feb 23, 2014
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 2.6→50 Å / Num. obs: 76175 / % possible obs: 98.13 % / Redundancy: 3.7 % / Net I/σ(I): 12.4
Reflection shell
Resolution: 2.6→2.8 Å
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0222
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHASER
phasing
Refinement
Resolution: 2.6→47.6 Å / Cor.coef. Fo:Fc: 0.94 / Cor.coef. Fo:Fc free: 0.921 / SU B: 16.808 / SU ML: 0.311 / Cross valid method: THROUGHOUT / ESU R: 0.467 / ESU R Free: 0.285 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25253
4079
5.1 %
RANDOM
Rwork
0.21985
-
-
-
obs
0.22153
76175
98.13 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK