Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.91841 Å / Relative weight: 1
Reflection
Resolution: 1.7→44.92 Å / Num. obs: 68054 / % possible obs: 98.2 % / Observed criterion σ(I): 6 / Redundancy: 4 % / Biso Wilson estimate: 17.2 Å2 / Rmerge(I) obs: 0.04 / Net I/σ(I): 23.5
Reflection shell
Resolution: 1.7→1.79 Å / Redundancy: 3 % / Rmerge(I) obs: 0.17 / Mean I/σ(I) obs: 6 / % possible all: 89
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
MOSFLM
datareduction
SCALA
datascaling
Auto-Rickshaw
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.7→19.95 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.95 / SU B: 1.649 / SU ML: 0.056 / Cross valid method: THROUGHOUT / ESU R: 0.097 / ESU R Free: 0.092 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19283
3423
5 %
RANDOM
Rwork
0.17024
-
-
-
obs
0.1714
64571
98.14 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å