Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.91841 Å / Relative weight: 1
Reflection
Resolution: 1.4→35 Å / Num. obs: 16914 / % possible obs: 99.7 % / Redundancy: 6.5 % / CC1/2: 0.999 / Rrim(I) all: 0.042 / Net I/σ(I): 22.96
Reflection shell
Resolution: 1.4→1.44 Å / Redundancy: 6.4 % / Mean I/σ(I) obs: 2.82 / Num. unique obs: 1228 / CC1/2: 0.84 / Rrim(I) all: 0.74 / % possible all: 99.7
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0189
refinement
XDS
datareduction
XSCALE
datascaling
Auto-Rickshaw
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.4→26.72 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.954 / SU B: 2.478 / SU ML: 0.045 / Cross valid method: THROUGHOUT / ESU R: 0.079 / ESU R Free: 0.071 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21006
846
5 %
RANDOM
Rwork
0.16285
-
-
-
obs
0.16519
16072
99.68 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å