Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.92 Å / Relative weight: 1
Reflection
Resolution: 1.45→48.17 Å / Num. obs: 57587 / % possible obs: 99.7 % / Redundancy: 5.3 % / Rmerge(I) obs: 0.051 / Net I/σ(I): 14.8
Reflection shell
Resolution: 1.45→1.47 Å / Redundancy: 5.3 % / Rmerge(I) obs: 1.05 / Mean I/σ(I) obs: 1.5 / Num. unique obs: 2806 / CC1/2: 0.544 / % possible all: 99.5
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0049
refinement
DENZO
datareduction
SCALEPACK
datascaling
ACORN
phasing
Refinement
Method to determine structure: AB INITIO PHASING / Resolution: 1.45→48.17 Å / Cor.coef. Fo:Fc: 0.987 / Cor.coef. Fo:Fc free: 0.981 / SU B: 2.49 / SU ML: 0.04 / Cross valid method: THROUGHOUT / ESU R: 0.052 / ESU R Free: 0.05 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.14562
2898
5 %
RANDOM
Rwork
0.10914
-
-
-
obs
0.111
54623
99.55 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å