Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.965 Å / Relative weight: 1
Reflection
Resolution: 1.95→45 Å / Num. obs: 14742 / % possible obs: 96.2 % / Observed criterion σ(I): 2 / Redundancy: 6.9 % / Biso Wilson estimate: 25 Å2 / Rmerge(I) obs: 0.13 / Net I/σ(I): 9.2
Reflection shell
Resolution: 1.95→2.06 Å / Redundancy: 5.2 % / Rmerge(I) obs: 0.54 / Mean I/σ(I) obs: 3.2 / % possible all: 86.8
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
MOSFLM
datareduction
SCALA
datascaling
Auto-Rickshaw
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.95→49.03 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.917 / SU B: 8.492 / SU ML: 0.113 / Cross valid method: THROUGHOUT / ESU R: 0.177 / ESU R Free: 0.154 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22778
733
5 %
RANDOM
Rwork
0.19399
-
-
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obs
0.19566
13993
96.29 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK