Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.00003 Å / Relative weight: 1
Reflection
Resolution: 2.79→70.19 Å / Num. obs: 12141 / % possible obs: 99.9 % / Observed criterion σ(I): 0 / Redundancy: 5.9 % / Rmerge(I) obs: 0.069 / Net I/σ(I): 21.7
Reflection shell
Resolution: 2.79→3.04 Å / Redundancy: 5.7 % / Rmerge(I) obs: 0.44 / % possible all: 100
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Processing
Software
Name
Version
Classification
XDS
datareduction
XSCALE
datascaling
REFMAC
5.5.0109
refinement
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.79→70.19 Å / Cor.coef. Fo:Fc: 0.928 / Cor.coef. Fo:Fc free: 0.887 / SU B: 34.937 / SU ML: 0.313 / Cross valid method: THROUGHOUT / ESU R Free: 0.378 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.27285
692
5.7 %
RANDOM
Rwork
0.22059
-
-
-
obs
0.22342
11433
99.87 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK