Monochromator: SINGLE WAVELENGTH / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5419 Å / Relative weight: 1
Reflection
Resolution: 2.4→13.68 Å / Num. obs: 34314 / % possible obs: 91.2 % / Redundancy: 4.8 % / CC1/2: 0.988 / Rmerge(I) obs: 0.101 / Net I/σ(I): 10.7
Reflection shell
Resolution: 2.4→2.49 Å / Redundancy: 3.4 % / Rmerge(I) obs: 0.623 / Mean I/σ(I) obs: 1.4 / Num. unique obs: 3151 / CC1/2: 0.754 / % possible all: 80.2
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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: 2.4→13.68 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.926 / SU B: 16.672 / SU ML: 0.183 / Cross valid method: THROUGHOUT / ESU R: 0.49 / ESU R Free: 0.245 / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21117
1679
4.9 %
RANDOM
Rwork
0.16823
-
-
-
obs
0.17035
32625
89.76 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å