Monochromator: SI (111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.1 Å / Relative weight: 1
Reflection
Resolution: 1.89→72.19 Å / Num. obs: 72226 / % possible obs: 98.9 % / Redundancy: 9.6 % / Rsym value: 0.078 / Net I/σ(I): 34.5
Reflection shell
Resolution: 1.89→1.93 Å / Redundancy: 5.4 % / % possible all: 88.2
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHENIX
phasing
Refinement
Resolution: 1.89→72.19 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.93 / SU B: 4.686 / SU ML: 0.13 / Cross valid method: THROUGHOUT / ESU R: 0.157 / ESU R Free: 0.152 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25237
3640
5 %
RANDOM
Rwork
0.20393
-
-
-
obs
0.20643
68586
99.18 %
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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