Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.894 Å / Relative weight: 1
Reflection
Resolution: 1.9→75.9 Å / Num. obs: 38187 / % possible obs: 95.5 % / Redundancy: 2 % / Rmerge(I) obs: 0.058 / Net I/σ(I): 13.69
Reflection shell
Resolution: 1.9→2 Å / Redundancy: 2 % / Rmerge(I) obs: 0.211 / Mean I/σ(I) obs: 4.35 / Num. unique obs: 3803 / % possible all: 96.6
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0123
refinement
XDS
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Resolution: 1.9→75.9 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.921 / SU B: 3.493 / SU ML: 0.102 / Cross valid method: THROUGHOUT / ESU R: 0.156 / ESU R Free: 0.141 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20628
1184
3.1 %
RANDOM
Rwork
0.16362
-
-
-
obs
0.16499
37003
95.56 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å