Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9791 Å / Relative weight: 1
Reflection
Resolution: 1.6→20 Å / Num. obs: 28643 / % possible obs: 99.9 % / Redundancy: 7.4 % / Rmerge(I) obs: 0.109 / Net I/σ(I): 11.9
Reflection shell
Resolution: 1.69→1.69 Å / Redundancy: 7.4 % / Rmerge(I) obs: 0.8 / Mean I/σ(I) obs: 2.7 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
XDS
datareduction
SCALA
datascaling
SHELXDE
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.6→20 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.917 / SU B: 2.438 / SU ML: 0.086 / Cross valid method: THROUGHOUT / ESU R: 0.108 / ESU R Free: 0.113 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. SF FILE CONTAINS FRIEDEL PAIRS UNDER I/F_MINUS AND I/F_PLUS COLUMNS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25353
1417
4.9 %
RANDOM
Rwork
0.20073
-
-
-
obs
0.20328
27216
99.9 %
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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