Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.91973 Å / Relative weight: 1
Reflection
Resolution: 1.72→1.81 Å / Num. obs: 54495 / % possible obs: 100 % / Observed criterion σ(I): 2 / Redundancy: 13.9 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 22.3
Reflection shell
Resolution: 1.72→1.81 Å / Redundancy: 13.8 % / Rmerge(I) obs: 0.42 / Mean I/σ(I) obs: 6.7 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0102
refinement
MOSFLM
datareduction
SCALA
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.72→102.91 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.96 / SU B: 1.031 / SU ML: 0.034 / Cross valid method: THROUGHOUT / ESU R: 0.058 / ESU R Free: 0.059 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.17572
2769
5.1 %
RANDOM
Rwork
0.16176
-
-
-
obs
0.16247
51710
99.97 %
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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