Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.0665 Å / Relative weight: 1
Reflection
Resolution: 1.4→20 Å / Num. obs: 80522 / % possible obs: 94.8 % / Observed criterion σ(I): 2 / Redundancy: 4.53 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 15.2
Reflection shell
Resolution: 1.4→1.5 Å / Redundancy: 3.55 % / Rmerge(I) obs: 0.64 / Mean I/σ(I) obs: 2.02 / % possible all: 90.3
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
XDS
datareduction
XSCALE
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: APO STRUCTURE Resolution: 1.8→35.79 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.91 / SU B: 3.025 / SU ML: 0.095 / Cross valid method: THROUGHOUT / ESU R: 0.148 / ESU R Free: 0.147 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24957
1986
5 %
RANDOM
Rwork
0.19231
-
-
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obs
0.19514
37717
100 %
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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: MASK