Mass: 18.015 Da / Num. of mol.: 158 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION
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Sample preparation
Crystal
Density Matthews: 2.51 Å3/Da / Density % sol: 50.96 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop Details: Crystallisation was done using the hanging drop method equilibrating over a well solution containing 10% (w/v) PEG20k, 2% dioxane and 0.1M bicine pH 9.0. Crystals were then soaked in well ...Details: Crystallisation was done using the hanging drop method equilibrating over a well solution containing 10% (w/v) PEG20k, 2% dioxane and 0.1M bicine pH 9.0. Crystals were then soaked in well solution supplemented with 1 mM compound
Resolution: 2→94.91 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.931 / SU B: 4.016 / SU ML: 0.111 / Cross valid method: THROUGHOUT / ESU R: 0.178 / ESU R Free: 0.153 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21812
1547
5 %
RANDOM
Rwork
0.18398
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obs
0.18572
29202
98.68 %
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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: MASK