Monochromator: double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97947 Å / Relative weight: 1
Reflection
Resolution: 1.95→47.22 Å / Num. obs: 70802 / % possible obs: 100 % / Redundancy: 6.1 % / Rmerge(I) obs: 0.107 / Net I/σ(I): 13.6
Reflection shell
Resolution: 1.95→1.99 Å / Redundancy: 6.1 % / Rmerge(I) obs: 0.798 / Mean I/σ(I) obs: 2.4 / % possible all: 99.9
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
Coot
modelbuilding
PHENIX
modelbuilding
PHASER
phasing
Aimless
datascaling
XDS
dataprocessing
MAR345dtb
datacollection
Refinement
Resolution: 1.95→45 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.939 / SU B: 6.227 / SU ML: 0.092 / Cross valid method: THROUGHOUT / ESU R: 0.131 / ESU R Free: 0.128 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21087
3488
4.9 %
RANDOM
Rwork
0.17171
-
-
-
obs
0.17362
67238
99.88 %
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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