Mass: 18.015 Da / Num. of mol.: 773 / 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 / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 3.07 Å3/Da / Density % sol: 59.89 %
Crystal grow
Temperature: 292 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 70% of 37th condition of Morpheus Screen (04 mM Alcohols, 70 mM Buffer System 1 at pH 6.5, 35% Precipitant Mix 1)
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Data collection
Diffraction
Mean temperature: 100 K / Serial crystal experiment: N
Resolution: 2.2→50.19 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.936 / SU B: 9.562 / SU ML: 0.123 / Cross valid method: THROUGHOUT / ESU R: 0.256 / ESU R Free: 0.195 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20416
1232
1.5 %
RANDOM
Rwork
0.16543
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obs
0.16603
78801
76.17 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å