Monochromator: DIAMOND111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.933 Å / Relative weight: 1
Reflection
Resolution: 1.65→20 Å / Num. obs: 27584 / % possible obs: 98 % / Observed criterion σ(I): 3 / Redundancy: 3.7 % / Biso Wilson estimate: 16.4 Å2 / Rmerge(I) obs: 0.11 / Net I/σ(I): 6.6
Reflection shell
Resolution: 1.65→1.74 Å / Redundancy: 3.4 % / Rmerge(I) obs: 0.68 / Mean I/σ(I) obs: 1.7 / % possible all: 94.7
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0038
refinement
MOSFLM
datareduction
SCALA
datascaling
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.65→20 Å / Cor.coef. Fo:Fc: 0.943 / Cor.coef. Fo:Fc free: 0.922 / SU B: 2.092 / SU ML: 0.071 / Cross valid method: THROUGHOUT / ESU R: 0.112 / ESU R Free: 0.11 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE ATOMS OF THE BERYLLIUM FLUORIDE WERE REFINED WITHOUT RESTRAINTS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.237
1385
5 %
RANDOM
Rwork
0.202
-
-
-
obs
0.204
26110
97.3 %
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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