Type: MARRESEARCH / Detector: CCD / Date: Nov 11, 2013
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.8 Å / Relative weight: 1
Reflection
Resolution: 1.2→50 Å / Num. obs: 132391 / % possible obs: 98.1 % / Redundancy: 3.1 % / Rmerge(I) obs: 0.081 / Net I/σ(I): 7.9
Reflection shell
Resolution: 1.2→1.22 Å / Redundancy: 2.6 % / Rmerge(I) obs: 0.37 / Mean I/σ(I) obs: 1.7 / % possible all: 95.5
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0049
refinement
HKL-2000
datareduction
HKL-2000
datascaling
MOLREP
phasing
Refinement
Resolution: 1.2→50 Å / Cor.coef. Fo:Fc: 0.978 / Cor.coef. Fo:Fc free: 0.967 / SU B: 1.649 / SU ML: 0.032 / Cross valid method: THROUGHOUT / ESU R: 0.038 / ESU R Free: 0.04 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.17376
6643
5 %
RANDOM
Rwork
0.1377
-
-
-
obs
0.13951
125634
98.03 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK