Monochromator: DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9163 Å / Relative weight: 1
Reflection
Resolution: 1.48→32.6 Å / Num. obs: 17951 / % possible obs: 98.1 % / Observed criterion σ(I): -10 / Redundancy: 3.3 % / Biso Wilson estimate: 26.6 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 9.5
Reflection shell
Resolution: 1.48→1.56 Å / Redundancy: 3.4 % / Rmerge(I) obs: 0.48 / Mean I/σ(I) obs: 2.2 / % possible all: 98.8
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
MOSFLM
datareduction
SCALA
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.48→27.32 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.95 / SU B: 1.489 / SU ML: 0.057 / Cross valid method: THROUGHOUT / ESU R: 0.078 / ESU R Free: 0.084 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22675
913
5.1 %
RANDOM
Rwork
0.18544
-
-
-
obs
0.18741
16995
97.5 %
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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