Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97625 Å / Relative weight: 1
Reflection
Resolution: 1.48→51.81 Å / Num. obs: 33404 / % possible obs: 99.1 % / Redundancy: 5.9 % / Rmerge(I) obs: 0.076 / Net I/σ(I): 12.1
Reflection shell
Resolution: 1.48→1.56 Å / Redundancy: 4.6 % / Mean I/σ(I) obs: 2.1 / CC1/2: 0.532 / % possible all: 94.1
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0107
refinement
iMOSFLM
datareduction
SCALA
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SIRAS / Resolution: 1.48→45.1 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.95 / SU B: 1.337 / SU ML: 0.05 / Cross valid method: THROUGHOUT / ESU R: 0.068 / ESU R Free: 0.071 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20132
1736
5.2 %
RANDOM
Rwork
0.16957
-
-
-
obs
0.17114
31637
99.07 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å