Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.933 Å / Relative weight: 1
Reflection
Resolution: 2.6→40 Å / Num. obs: 17386 / % possible obs: 99.7 % / Observed criterion σ(I): 0 / Redundancy: 7 % / Rmerge(I) obs: 0.09 / Net I/σ(I): 14.1
Reflection shell
Resolution: 2.6→2.7 Å / Redundancy: 6 % / Rmerge(I) obs: 0.44 / Mean I/σ(I) obs: 4.6 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
XDS
datareduction
XSCALE
datascaling
SOLVE
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.6→40 Å / Cor.coef. Fo:Fc: 0.939 / Cor.coef. Fo:Fc free: 0.921 / SU B: 26.559 / SU ML: 0.268 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 3.241 / ESU R Free: 0.343 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. REGIONS 467-479, 497-500 AND 609-615 ARE DISORDERD AND WERE MODELED STEREOCHEMICALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.256
1739
10 %
RANDOM
Rwork
0.22
-
-
-
obs
0.224
15646
99.7 %
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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