Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: May 29, 2014
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.98 Å / Relative weight: 1
Reflection
Resolution: 3.1→50 Å / Num. obs: 3055 / % possible obs: 99.6 % / Redundancy: 14.6 % / Rmerge(I) obs: 0.13 / Net I/σ(I): 25.9
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHASER
phasing
Refinement
Method to determine structure: SAD / Resolution: 3.1→30 Å / Cor.coef. Fo:Fc: 0.814 / Cor.coef. Fo:Fc free: 0.889 / SU B: 21.357 / SU ML: 0.344 / Cross valid method: THROUGHOUT / ESU R Free: 0.455 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.28824
156
4.9 %
RANDOM
Rwork
0.27932
-
-
-
obs
0.27973
3055
99.63 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å