Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.28 Å / Relative weight: 1
Reflection
Resolution: 2.9→97.77 Å / Num. obs: 26506 / % possible obs: 93 % / Observed criterion σ(I): 1.9 / Redundancy: 5.3 % / Rmerge(I) obs: 0.13 / Net I/σ(I): 6.4
Reflection shell
Resolution: 2.9→3.06 Å / Redundancy: 5.2 % / Rmerge(I) obs: 0.57 / Mean I/σ(I) obs: 1.9 / % possible all: 95.1
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
XDS
datareduction
SCALEPACK
datascaling
PHENIX
AUTOSOL
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.9→77.43 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.923 / SU B: 28.068 / SU ML: 0.23 / Cross valid method: THROUGHOUT / ESU R: 0.612 / ESU R Free: 0.327 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23662
1421
5.1 %
RANDOM
Rwork
0.18492
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-
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obs
0.18741
26506
91.45 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.05 Å / Solvent model: MASK