Monochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9793 Å / Relative weight: 1
Reflection
Resolution: 1.6→50 Å / Num. obs: 126794 / % possible obs: 96.2 % / Observed criterion σ(I): -3 / Redundancy: 6.7 % / Rmerge(I) obs: 0.093 / Net I/σ(I): 23.6
Reflection shell
Resolution: 1.6→1.63 Å / Redundancy: 6.8 % / Rmerge(I) obs: 0.68 / Mean I/σ(I) obs: 2.5 / % possible all: 90.7
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Processing
Software
Name
Version
Classification
SHELX
modelbuilding
ARP/wARP
modelbuilding
REFMAC
5.8.0073
refinement
HKL-3000
datareduction
HKL-3000
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.6→50 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.951 / SU B: 4.948 / SU ML: 0.086 / Cross valid method: THROUGHOUT / ESU R: 0.101 / ESU R Free: 0.102 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21738
3974
3 %
RANDOM
Rwork
0.17678
-
-
-
obs
0.17805
126794
94.69 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK