Monochromator: Numerical link type Si(111) double crystal monochromator Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.8→45.51 Å / Num. obs: 52383 / % possible obs: 99.3 % / Redundancy: 3.3 % / Rmerge(I) obs: 0.104 / Net I/σ(I): 7.8
Reflection shell
Resolution: 1.8→1.9 Å / Redundancy: 3.2 % / Rmerge(I) obs: 0.49 / Mean I/σ(I) obs: 2.2 / % possible all: 99.3
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
MOSFLM
datareduction
SCALA
datascaling
PHENIX
phasing
Coot
modelbuilding
Refinement
Method to determine structure: SAD / Resolution: 1.8→42.43 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.941 / SU B: 3.073 / SU ML: 0.093 / Cross valid method: THROUGHOUT / ESU R: 0.127 / ESU R Free: 0.127 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21611
2668
5.1 %
RANDOM
Rwork
0.16538
-
-
-
obs
0.16795
49694
99.21 %
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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