Monochromator: NONE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 2.2909 Å / Relative weight: 1
Reflection
Resolution: 2.42→25.7 Å / Num. obs: 5343 / % possible obs: 91 % / Observed criterion σ(I): 0 / Redundancy: 3.8 % / Biso Wilson estimate: 21.3 Å2 / Rmerge(I) obs: 0.079 / Net I/σ(I): 15.36
Reflection shell
Resolution: 2.42→2.57 Å / Rmerge(I) obs: 0.095 / Mean I/σ(I) obs: 11.15 / % possible all: 80.4
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Processing
Software
Name
Version
Classification
StructureStudio
datacollection
PHENIX
AUTOSOL
modelbuilding
REFMAC
5.7.0032
refinement
MOSFLM
datareduction
SCALA
datascaling
PHENIX
AUTOSOL
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.42→25.7 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.883 / SU B: 9.549 / SU ML: 0.214 / Cross valid method: THROUGHOUT / ESU R Free: 0.322 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.234
120
4.4 %
RANDOM
Rwork
0.144
-
-
-
obs
0.149
2605
89.5 %
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all
-
2999
-
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK