Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97949 Å / Relative weight: 1
Reflection
Resolution: 2.52→55.79 Å / Num. obs: 28377 / % possible obs: 99.1 % / Redundancy: 3.4 % / CC1/2: 0.999 / Net I/σ(I): 17
Reflection shell
Resolution: 2.52→2.59 Å / Redundancy: 3.4 % / Mean I/σ(I) obs: 1.5 / Num. unique obs: 2073 / CC1/2: 0.644 / % possible all: 98.6
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
xia2
datareduction
XSCALE
datascaling
PHASER
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.52→55.79 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.946 / SU B: 13.041 / SU ML: 0.252 / Cross valid method: THROUGHOUT / ESU R: 0.44 / ESU R Free: 0.261 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22936
1412
5 %
RANDOM
Rwork
0.18003
-
-
-
obs
0.18255
26964
98.82 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å