Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9678 Å / Relative weight: 1
Reflection
Resolution: 2.06→61.61 Å / Num. obs: 28306 / % possible obs: 100 % / Observed criterion σ(I): 3.7 / Redundancy: 12.8 % / Rmerge(I) obs: 0.16 / Net I/σ(I): 12.6
Reflection shell
Resolution: 2.06→2.11 Å / Redundancy: 13.3 % / Rmerge(I) obs: 1.17 / Mean I/σ(I) obs: 3.7 / % possible all: 99.9
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0049
refinement
xia2
datareduction
xia2
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.06→61.61 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.936 / SU B: 3.822 / SU ML: 0.105 / Cross valid method: THROUGHOUT / ESU R: 0.188 / ESU R Free: 0.165 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22442
1427
5.1 %
RANDOM
Rwork
0.1822
-
-
-
obs
0.18435
26815
99.94 %
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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