Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97942 Å / Relative weight: 1
Reflection
Resolution: 2.5→40.25 Å / Num. obs: 19048 / % possible obs: 99.7 % / Redundancy: 2.6 % / Biso Wilson estimate: 82 Å2 / CC1/2: 0.999 / Rsym value: 0.04 / Net I/σ(I): 12.7
Reflection shell
Resolution: 2.5→2.65 Å / Redundancy: 2.6 % / Rmerge(I) obs: 0.908 / Mean I/σ(I) obs: 1 / % possible all: 99.7
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
SHELXDE
phasing
XSCALE
datascaling
XDS
datareduction
MxCuBE
datacollection
Refinement
Method to determine structure: SAD / Resolution: 2.5→35 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.956 / SU B: 29.377 / SU ML: 0.259 / Cross valid method: THROUGHOUT / ESU R: 0.418 / ESU R Free: 0.253 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22614
980
5.1 %
RANDOM
Rwork
0.18486
-
-
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obs
0.187
18066
97.47 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.1 Å / Solvent model: MASK