Monochromator: Numerical link type Si(111) double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9988 Å / Relative weight: 1
Reflection
Resolution: 2.1→50 Å / Num. obs: 72225 / % possible obs: 99.5 % / Redundancy: 7.3 % / Rsym value: 0.112 / Net I/σ(I): 17.6
Reflection shell
Resolution: 2.1→2.14 Å / Redundancy: 7.2 % / Rmerge(I) obs: 0.73 / Mean I/σ(I) obs: 2.6 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0107
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHENIX
phasing
Coot
modelbuilding
Refinement
Method to determine structure: SAD / Resolution: 2.1→41.44 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.929 / SU B: 4.147 / SU ML: 0.107 / Cross valid method: THROUGHOUT / ESU R: 0.16 / ESU R Free: 0.157 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21936
3385
5.1 %
RANDOM
Rwork
0.17012
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-
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obs
0.17258
63592
92.79 %
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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: BABINET MODEL WITH MASK