Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97957 Å / Relative weight: 1
Reflection
Resolution: 2.54→139.53 Å / Num. obs: 130065 / % possible obs: 99.9 % / Redundancy: 15.2 % / Rmerge(I) obs: 0.12 / Net I/σ(I): 19.3
Reflection shell
Resolution: 2.54→2.61 Å / Redundancy: 14.1 % / Rmerge(I) obs: 0.789 / Mean I/σ(I) obs: 3.8 / Num. unique obs: 9607 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0218
refinement
XDS
datareduction
XSCALE
datascaling
Auto-Rickshaw
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.54→139.53 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.923 / SU B: 12.638 / SU ML: 0.135 / Cross valid method: THROUGHOUT / ESU R: 0.244 / ESU R Free: 0.198 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21295
6485
5 %
RANDOM
Rwork
0.18336
-
-
-
obs
0.18483
123580
99.93 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å