Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Jun 26, 2013
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.98 Å / Relative weight: 1
Reflection
Resolution: 1.13→51.44 Å / Num. obs: 111927 / % possible obs: 96.7 % / Redundancy: 2.6 % / Rsym value: 0.051 / Net I/σ(I): 9.9
Reflection shell
Resolution: 1.13→1.16 Å / Rsym value: 0.427
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0155
refinement
MOSFLM
datareduction
autoPROC
datascaling
PHASER
phasing
Refinement
Resolution: 1.13→45.97 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.964 / SU B: 1.016 / SU ML: 0.021 / Cross valid method: THROUGHOUT / ESU R: 0.032 / ESU R Free: 0.033 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.17072
5607
5 %
RANDOM
Rwork
0.14637
-
-
-
obs
0.14759
106278
96.67 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK