Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.00004 Å / Relative weight: 1
Reflection
Resolution: 2.6→30 Å / Num. obs: 17286 / % possible obs: 99.1 % / Redundancy: 4.1 % / Rmerge(I) obs: 0.068 / Net I/σ(I): 34.9
Reflection shell
Resolution: 2.6→2.64 Å / Redundancy: 4.3 % / Rmerge(I) obs: 0.517 / Mean I/σ(I) obs: 4 / Num. unique obs: 824 / % possible all: 99.9
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.6→30 Å / Cor.coef. Fo:Fc: 0.92 / Cor.coef. Fo:Fc free: 0.899 / SU B: 27.319 / SU ML: 0.262 / Cross valid method: THROUGHOUT / ESU R: 0.433 / ESU R Free: 0.297 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.27672
865
5 %
RANDOM
Rwork
0.23981
-
-
-
obs
0.24175
16328
98.16 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å