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: 1.5→50 Å / Num. obs: 73250 / % possible obs: 99.3 % / Observed criterion σ(I): -3 / Redundancy: 7.5 % / Rmerge(I) obs: 0.122 / Net I/σ(I): 12.95
Reflection shell
Resolution: 1.5→1.53 Å / Redundancy: 7.4 % / Rmerge(I) obs: 0.49 / Mean I/σ(I) obs: 4.5 / % possible all: 98.4
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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: 1.5→25 Å / Cor.coef. Fo:Fc: 0.976 / Cor.coef. Fo:Fc free: 0.962 / SU B: 2.213 / SU ML: 0.038 / Cross valid method: THROUGHOUT / ESU R: 0.065 / ESU R Free: 0.06 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.16824
2178
3 %
RANDOM
Rwork
0.13204
-
-
-
obs
0.13314
69767
98.37 %
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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: BABINET MODEL WITH MASK