Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.8→30 Å / Num. obs: 7897 / % possible obs: 96.3 % / Redundancy: 5.5 % / Rsym value: 0.06 / Net I/σ(I): 43
Reflection shell
Resolution: 2.8→2.9 Å / Redundancy: 4.3 % / Rmerge(I) obs: 0.31 / Mean I/σ(I) obs: 4 / % possible all: 94.6
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.8→29.77 Å / Cor.coef. Fo:Fc: 0.935 / Cor.coef. Fo:Fc free: 0.921 / SU B: 33.979 / SU ML: 0.318 / Cross valid method: THROUGHOUT / ESU R: 1.688 / ESU R Free: 0.376 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26629
366
4.6 %
RANDOM
Rwork
0.22991
-
-
-
obs
0.2316
7531
96.43 %
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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