Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Resolution: 1.25→29 Å / Num. obs: 94021 / % possible obs: 99.8 % / Observed criterion σ(I): 0 / Redundancy: 4 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 15.6
Reflection shell
Resolution: 1.25→1.28 Å / Redundancy: 3.9 % / Rmerge(I) obs: 0.52 / Mean I/σ(I) obs: 2.8 / % possible all: 99.6
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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: 1.25→29.1 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.968 / SU B: 1.29 / SU ML: 0.026 / Cross valid method: THROUGHOUT / ESU R: 0.045 / ESU R Free: 0.041 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: 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
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.165
4935
5 %
RANDOM
Rwork
0.149
-
-
-
obs
0.15
94021
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