Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 2.6→45.39 Å / Num. obs: 29032 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 4.6 % / Biso Wilson estimate: 62.4 Å2 / Rmerge(I) obs: 0.082 / Net I/σ(I): 13.8
Reflection shell
Resolution: 2.6→2.72 Å / Redundancy: 4.8 % / Rmerge(I) obs: 0.998 / Mean I/σ(I) obs: 1.7 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0103
refinement
PDB_EXTRACT
3.15
dataextraction
XDS
datareduction
SHELX
phasing
Aimless
datascaling
Refinement
Method to determine structure: SAD / Resolution: 2.6→45.39 Å / Cor.coef. Fo:Fc: 0.939 / Cor.coef. Fo:Fc free: 0.928 / WRfactor Rfree: 0.279 / WRfactor Rwork: 0.2487 / FOM work R set: 0.7549 / SU B: 16.595 / SU ML: 0.34 / SU R Cruickshank DPI: 0.9064 / SU Rfree: 0.3416 / Cross valid method: FREE R-VALUE / ESU R: 0.906 / ESU R Free: 0.342 / 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
0.2762
954
3.3 %
RANDOM
Rwork
0.249
28077
-
-
obs
0.2499
29031
99.88 %
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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