Type: MARRESEARCH / Detector: CCD / Date: Aug 19, 2014
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97856 Å / Relative weight: 1
Reflection
Resolution: 2.22→50 Å / Num. obs: 116928 / % possible obs: 93.5 % / Redundancy: 3.7 % / Rsym value: 0.91 / Net I/σ(I): 12.7
Reflection shell
Resolution: 2.2→2.3 Å / Rsym value: 0.673
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0151
refinement
XDS
datareduction
XDS
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.22→25 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.923 / SU B: 6.723 / SU ML: 0.164 / Cross valid method: THROUGHOUT / ESU R: 0.288 / ESU R Free: 0.221 / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23945
844
5 %
RANDOM
Rwork
0.18144
-
-
-
obs
0.18434
16035
99.55 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å