Monochromator: Double silicon(111) crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9793 Å / Relative weight: 1
Reflection
Resolution: 2.5→50 Å / Num. all: 8254 / Num. obs: 8243 / % possible obs: 99.9 % / Redundancy: 12.7 % / Rmerge(I) obs: 0.127 / Net I/σ(I): 46.2
Reflection shell
Resolution: 2.5→2.54 Å / Redundancy: 12.8 % / Rmerge(I) obs: 0.57 / Mean I/σ(I) obs: 7.7 / % possible all: 100
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Processing
Software
Name
Version
Classification
CBASS
datacollection
AutoSol
phasing
REFMAC
5.8.0049
refinement
HKL-3000
datareduction
HKL-3000
datascaling
Refinement
Method to determine structure: SAD / Resolution: 2.51→46.77 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.934 / SU B: 11.866 / SU ML: 0.256 / Cross valid method: THROUGHOUT / ESU R: 0.556 / ESU R Free: 0.293 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25807
378
4.6 %
RANDOM
Rwork
0.22469
-
-
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obs
0.22636
7790
99.54 %
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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