Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5419 Å / Relative weight: 1
Reflection
Resolution: 2.38→13.67 Å / Num. obs: 34581 / % possible obs: 90.1 % / Redundancy: 5.8 % / CC1/2: 0.995 / Rmerge(I) obs: 0.095 / Net I/σ(I): 11.3
Reflection shell
Resolution: 2.38→2.47 Å / Redundancy: 4.3 % / Rmerge(I) obs: 0.57 / Mean I/σ(I) obs: 1.9 / Num. unique obs: 3009 / CC1/2: 0.84 / % possible all: 75.7
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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: 2.38→13.67 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.93 / SU B: 15.182 / SU ML: 0.168 / Cross valid method: THROUGHOUT / ESU R: 0.445 / ESU R Free: 0.243 / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21127
1730
5 %
RANDOM
Rwork
0.15744
-
-
-
obs
0.1602
32819
88.52 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1 Å