Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.99987 Å / Relative weight: 1
Reflection
Resolution: 1.95→50 Å / Num. obs: 32038 / % possible obs: 99.9 % / Redundancy: 10.5 % / Rmerge(I) obs: 0.158 / Net I/σ(I): 13.13
Reflection shell
Resolution: 1.95→2 Å / Redundancy: 10.9 % / Rmerge(I) obs: 4.95 / Mean I/σ(I) obs: 0.57 / CC1/2: 0.206 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
XSCALE
datascaling
SHELXE
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.1→44.76 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.958 / SU B: 8.809 / SU ML: 0.114 / Cross valid method: THROUGHOUT / ESU R: 0.153 / ESU R Free: 0.145 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20583
658
5 %
RANDOM
Rwork
0.16431
-
-
-
obs
0.16646
12500
98.98 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK