Monochromator: channel cut ESRF monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.939 Å / Relative weight: 1
Reflection
Resolution: 1.75→28.67 Å / Num. obs: 37305 / % possible obs: 99.5 % / Redundancy: 5.3 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 2.28
Reflection shell
Resolution: 1.75→1.8 Å / Redundancy: 3.2 % / Rmerge(I) obs: 0.74 / Mean I/σ(I) obs: 2.28 / % possible all: 95
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
XDS
datareduction
XSCALE
datascaling
Refinement
Resolution: 1.75→28.67 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.943 / SU B: 2.621 / SU ML: 0.082 / Cross valid method: THROUGHOUT / ESU R: 0.112 / ESU R Free: 0.112 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21875
1970
5 %
RANDOM
Rwork
0.17972
-
-
-
obs
0.18171
37305
99.46 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å