Type: MAR CCD 165 mm / Detector: CCD / Date: Sep 18, 2012
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.81 Å / Relative weight: 1
Reflection
Resolution: 1.5→51.55 Å / Num. obs: 28207 / % possible obs: 98.2 % / Redundancy: 8.26 % / Net I/σ(I): 44.12
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0049
refinement
XDS
datareduction
XSCALE
datascaling
MOLREP
phasing
Refinement
Resolution: 1.53→51.55 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.958 / SU B: 3.125 / SU ML: 0.051 / Cross valid method: THROUGHOUT / ESU R: 0.068 / ESU R Free: 0.077 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.205
1393
5.1 %
RANDOM
Rwork
0.158
-
-
-
obs
0.16
25671
99.8 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK