Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9173 Å / Relative weight: 1
Reflection
Resolution: 1.3→49 Å / Num. obs: 99146 / % possible obs: 96.2 % / Observed criterion σ(I): 1.9 / Redundancy: 4.1 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 14.7
Reflection shell
Resolution: 1.3→1.32 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.62 / Mean I/σ(I) obs: 1.9 / % possible all: 70
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0033
refinement
XDS
datareduction
SCALA
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 1.3→49.36 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.961 / SU B: 0.888 / SU ML: 0.037 / Cross valid method: THROUGHOUT / ESU R: 0.051 / ESU R Free: 0.056 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19558
4977
5 %
RANDOM
Rwork
0.16158
-
-
-
obs
0.16325
94136
96.15 %
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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