Monochromator: SI(311) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9793 Å / Relative weight: 1
Reflection
Resolution: 1.7→25.17 Å / Num. obs: 42217 / % possible obs: 99 % / Redundancy: 22.85 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 6.3
Reflection shell
Resolution: 1.8→1.85 Å / Redundancy: 22.9 % / Rmerge(I) obs: 0.44 / Mean I/σ(I) obs: 1.7 / % possible all: 98.2
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0005
refinement
MOSFLM
datareduction
SCALA
datascaling
autoSHARP
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.8→64.96 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.939 / SU B: 1.84 / SU ML: 0.06 / Cross valid method: THROUGHOUT / ESU R: 0.102 / ESU R Free: 0.1 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.183
2127
5 %
RANDOM
Rwork
0.15
-
-
-
obs
0.151
40041
98.8 %
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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