Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5419 Å / Relative weight: 1
Reflection
Resolution: 2.45→13.56 Å / Num. obs: 35487 / % possible obs: 98.1 % / Redundancy: 4.9 % / Rsym value: 0.122 / Net I/σ(I): 11.1
Reflection shell
Resolution: 2.45→2.56 Å / Redundancy: 3.4 % / Mean I/σ(I) obs: 1.3 / Num. unique obs: 4119 / Rsym value: 0.793 / % possible all: 94.8
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
CrysalisPro
datareduction
Aimless
datascaling
Refinement
Resolution: 2.45→13.56 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.922 / SU B: 19.13 / SU ML: 0.2 / Cross valid method: THROUGHOUT / ESU R: 0.432 / ESU R Free: 0.26 / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22921
1776
5 %
RANDOM
Rwork
0.16445
-
-
-
obs
0.16766
33683
97.52 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å