Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9 Å / Relative weight: 1
Reflection
Resolution: 1.4→34 Å / Num. obs: 66128 / % possible obs: 98 % / Observed criterion σ(I): 0 / Redundancy: 7.7 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 13
Reflection shell
Resolution: 1.4→1.44 Å / Redundancy: 5 % / Rmerge(I) obs: 0.49 / Mean I/σ(I) obs: 1.9 / % possible all: 88.6
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0102
refinement
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.4→34.28 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.962 / SU B: 1.975 / SU ML: 0.036 / Cross valid method: THROUGHOUT / ESU R: 0.068 / ESU R Free: 0.059 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE PDB FILE WAS REFINED WITH THE TLS PARAMETERS SEPARATELY (NOT INCLUDED IN ANISO RECORDS), THE R-FACTORS RELATE TO THIS METHOD OF ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE PDB FILE WAS REFINED WITH THE TLS PARAMETERS SEPARATELY (NOT INCLUDED IN ANISO RECORDS), THE R-FACTORS RELATE TO THIS METHOD OF REFINEMENT. FOR CONSISTENCY WITH THE PDB, THE AUTHORS AND THE PDB HAVE AGREED TO ADD THE TLS PARAMETERS TO THE ANISO RECORDS IN THE DEPOSITED FILE.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18109
3527
5.1 %
RANDOM
Rwork
0.15577
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-
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obs
0.15704
66128
98.46 %
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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