Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.915 Å / Relative weight: 1
Reflection
Resolution: 1.46→24 Å / Num. obs: 216384 / % possible obs: 100 % / Observed criterion σ(I): 2 / Redundancy: 5.8 % / Rmerge(I) obs: 0.27 / Net I/σ(I): 3.2
Reflection shell
Resolution: 1.46→1.48 Å / Redundancy: 4.7 % / Rmerge(I) obs: 0.59 / Mean I/σ(I) obs: 1.4 / % possible all: 99.9
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0029
refinement
XDS
datareduction
SCALA
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 1.46→100.22 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.924 / SU B: 2.421 / SU ML: 0.089 / Cross valid method: THROUGHOUT / ESU R: 0.085 / ESU R Free: 0.089 / 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
0.25426
10801
5 %
RANDOM
Rwork
0.21492
-
-
-
obs
0.2169
204367
99.41 %
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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