Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 2.65→65.52 Å / Num. obs: 219395 / % possible obs: 97.5 % / Observed criterion σ(I): 2 / Redundancy: 3.9 % / Rmerge(I) obs: 0.13 / Net I/σ(I): 8.5
Reflection shell
Resolution: 2.65→2.79 Å / Redundancy: 3.8 % / Rmerge(I) obs: 0.5 / Mean I/σ(I) obs: 2.4 / % possible all: 94.5
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0032
refinement
iMOSFLM
datareduction
SCALA
datascaling
SHELXCDE
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.65→62.6 Å / Cor.coef. Fo:Fc: 0.928 / Cor.coef. Fo:Fc free: 0.873 / SU B: 12.859 / SU ML: 0.262 / Cross valid method: THROUGHOUT / ESU R: 1.303 / ESU R Free: 0.354 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DISORDERED ATOMS WERE NOT MODELED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26591
2792
4.9 %
RANDOM
Rwork
0.20335
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-
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obs
0.20641
53984
96.88 %
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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