Group: Atomic model / Data collection ...Atomic model / Data collection / Database references / Derived calculations / Non-polymer description / Other / Refinement description / Structure summary / Version format compliance
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.976 Å / Relative weight: 1
Reflection
Resolution: 1.5→27 Å / Num. obs: 54786 / % possible obs: 99.7 % / Observed criterion σ(I): 0 / Redundancy: 4.2 % / Rmerge(I) obs: 0.04 / Net I/σ(I): 22
Reflection shell
Resolution: 1.5→1.54 Å / Redundancy: 4.3 % / Rmerge(I) obs: 0.41 / Mean I/σ(I) obs: 3.4 / % possible all: 98.3
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0070
refinement
XDS
datareduction
XDS
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.5→27.42 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.955 / SU B: 2.563 / SU ML: 0.044 / Cross valid method: THROUGHOUT / ESU R: 0.092 / ESU R Free: 0.072 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES RESIDUAL ONLY. THE C-TERMINUS IS DISORDERED, BUT OXT IS USED TO MODEL LAST ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES RESIDUAL ONLY. THE C-TERMINUS IS DISORDERED, BUT OXT IS USED TO MODEL LAST ORDERED ATOM.LINK WITH 2W8J, 2W8T, 2W8W, 2W8V
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.187
2910
5 %
RANDOM
Rwork
0.156
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-
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obs
0.157
54786
99.7 %
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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