Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 3.46→101.5 Å / Num. obs: 12600 / % possible obs: 95.1 % / Redundancy: 36.7 % / CC1/2: 0.998 / Rmerge(I) obs: 0.317 / Net I/σ(I): 15.1
Reflection shell
Resolution: 3.46→3.74 Å / Redundancy: 39 % / Mean I/σ(I) obs: 1.5 / Num. unique obs: 631 / CC1/2: 0.572 / % possible all: 71.9
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0403
refinement
XSCALE
datascaling
XDS
datareduction
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.46→100.02 Å / Cor.coef. Fo:Fc: 0.891 / Cor.coef. Fo:Fc free: 0.897 / SU B: 51.092 / SU ML: 0.724 / Cross valid method: THROUGHOUT / ESU R Free: 0.918 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.29551
1205
9.6 %
RANDOM
Rwork
0.28351
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-
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obs
0.28465
11394
79 %
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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