Mass: 18.015 Da / Num. of mol.: 917 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interest
Y
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.45 Å3/Da / Density % sol: 49.83 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop Details: Protein at 20 mg/mL in SD2 plates incubated at 20 C. Crystallisation conditions contained 6-8% Jeffamine M600 with 2-7% MPD and trisodium citrate at 1.1-1.2 M
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Data collection
Diffraction
Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source
Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.953723 Å
Detector
Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 10, 2018
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Resolution: 1.67→49.3 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.963 / SU B: 1.647 / SU ML: 0.055 / Cross valid method: THROUGHOUT / ESU R: 0.082 / ESU R Free: 0.082 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18414
8581
5 %
RANDOM
Rwork
0.15611
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-
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obs
0.1575
163254
99.27 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å