Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9173 Å / Relative weight: 1
Reflection
Resolution: 1.69→101 Å / Num. obs: 139707 / % possible obs: 99.2 % / Redundancy: 6.7 % / Rmerge(I) obs: 0.134 / Net I/σ(I): 9.7
Reflection shell
Resolution: 1.69→1.72 Å / Redundancy: 7 % / Rmerge(I) obs: 0.88 / % possible all: 99.9
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0033
refinement
XDS
datareduction
SCALA
datascaling
REFMAC
phasing
Refinement
Method to determine structure: FOURIER SYNTHESIS / Resolution: 1.69→100.67 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.941 / SU B: 2.121 / SU ML: 0.068 / Cross valid method: THROUGHOUT / ESU R: 0.111 / ESU R Free: 0.102 / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19993
7002
5 %
RANDOM
Rwork
0.1737
-
-
-
obs
0.17501
132607
98.92 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å