Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9798 Å / Relative weight: 1
Reflection
Resolution: 1.95→45.79 Å / Num. obs: 73908 / % possible obs: 99.8 % / Observed criterion σ(I): 2 / Redundancy: 4.3 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 10.5
Reflection shell
Resolution: 1.95→2.06 Å / Redundancy: 4.3 % / Rmerge(I) obs: 0.36 / Mean I/σ(I) obs: 3.9 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
iMOSFLM
datareduction
SCALA
datascaling
SHELXDE
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.95→137.37 Å / Cor.coef. Fo:Fc: 0.922 / Cor.coef. Fo:Fc free: 0.899 / SU B: 5.404 / SU ML: 0.09 / Cross valid method: THROUGHOUT / ESU R: 0.14 / ESU R Free: 0.136 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DISORDERED ATOMS WERE REMOVED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24913
3716
5 %
RANDOM
Rwork
0.21578
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-
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obs
0.21745
70050
99.48 %
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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