Mass: 18.015 Da / Num. of mol.: 1612 / Source method: isolated from a natural source / Formula: H2O
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Details
Nonpolymer details
THE PLANARITY OF THE ARRANGEMENT OF ATOM C13 WITH RESPECT TO THE PHENYL RING C46-C51 IN BOTH ...THE PLANARITY OF THE ARRANGEMENT OF ATOM C13 WITH RESPECT TO THE PHENYL RING C46-C51 IN BOTH MOLECULES OF LIGAND [055] IS DISTORTED.
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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: 2.84 Å3/Da / Density % sol: 56.62 %
Crystal grow
Temperature: 290 K / Method: vapor diffusion, hanging drop / pH: 6 Details: 12-25% MPD, 0.1M Na MES Buffer pH 6.0, 5mM Caffeine, VAPOR DIFFUSION, HANGING DROP, temperature 290K
Resolution: 1.9→38.63 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.952 / SU B: 2.425 / SU ML: 0.073 / Cross valid method: THROUGHOUT / ESU R: 0.112 / ESU R Free: 0.108 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18642
5094
3 %
RANDOM
Rwork
0.15336
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obs
0.15436
163245
99.9 %
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all
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168259
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
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