Monochromator: SIDE SCATTERING I-BEAM BENT SINGLE CRYSTAL ASYMMETRIC CUT 4.9650 DEG Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97982 Å / Relative weight: 1
Reflection
Resolution: 2.7→38 Å / Num. obs: 10392 / % possible obs: 99.2 % / Observed criterion σ(I): 0 / Redundancy: 1.8 % / Biso Wilson estimate: 60.8 Å2 / Rmerge(I) obs: 0.05 / Net I/σ(I): 10
Reflection shell
Resolution: 2.7→2.79 Å / Redundancy: 1.7 % / Rmerge(I) obs: 0.27 / Mean I/σ(I) obs: 2.4 / % possible all: 99.2
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0062
refinement
HKL-2000
datareduction
HKL-2000
datascaling
SOLVE
phasing
Refinement
Method to determine structure: MAD Starting model: NONE Resolution: 2.7→38 Å / Cor.coef. Fo:Fc: 0.917 / Cor.coef. Fo:Fc free: 0.915 / SU B: 14.906 / SU ML: 0.287 / Cross valid method: THROUGHOUT / ESU R: 0.704 / ESU R Free: 0.382 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.31381
278
4.6 %
RANDOM
Rwork
0.2704
-
-
-
obs
0.27251
5730
99.11 %
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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