Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5419 Å / Relative weight: 1
Reflection
Resolution: 2.33→13.74 Å / Num. obs: 38529 / % possible obs: 92.6 % / Redundancy: 4.6 % / CC1/2: 0.991 / Rmerge(I) obs: 0.085 / Net I/σ(I): 10.7
Reflection shell
Resolution: 2.33→2.42 Å / Redundancy: 3.1 % / Rmerge(I) obs: 0.596 / Mean I/σ(I) obs: 1.7 / Num. unique obs: 3446 / CC1/2: 0.768 / % possible all: 80.3
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0253
refinement
CrysalisPro
datareduction
Aimless
datascaling
REFMAC
phasing
Refinement
Method to determine structure: FOURIER SYNTHESIS / Resolution: 2.33→13.74 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.942 / SU B: 14.188 / SU ML: 0.158 / Cross valid method: THROUGHOUT / ESU R: 0.348 / ESU R Free: 0.224 / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2121
1966
5.1 %
RANDOM
Rwork
0.16443
-
-
-
obs
0.16688
36539
92.12 %
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Solvent computation
Ion probe radii: 1 Å / Shrinkage radii: 1 Å / VDW probe radii: 1.2 Å