Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97623 Å / Relative weight: 1
Reflection
Resolution: 2.57→77.8 Å / Num. obs: 34110 / % possible obs: 99.7 % / Redundancy: 7.3 % / CC1/2: 0.999 / Rmerge(I) obs: 0.046 / Net I/σ(I): 22.1
Reflection shell
Resolution: 2.57→2.66 Å / Redundancy: 7.6 % / Rmerge(I) obs: 1.148 / Mean I/σ(I) obs: 1.5 / Num. unique obs: 3283 / CC1/2: 0.756 / % possible all: 99.3
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0155
refinement
XDS
datareduction
XSCALE
datascaling
PHASER
phasing
Refinement
Resolution: 2.57→77.8 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.927 / SU B: 34.521 / SU ML: 0.308 / Cross valid method: THROUGHOUT / ESU R: 0.414 / ESU R Free: 0.283 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26285
1728
5.1 %
RANDOM
Rwork
0.21881
-
-
-
obs
0.22103
32378
99.73 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å