Mass: 18.015 Da / Num. of mol.: 121 / 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: 2.04 Å3/Da / Density % sol: 39.68 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop Details: Crystals were grown using a reservoir solution of 1.1 M NaCl, 0.1 M sodium acetate pH 4.4 and a drop of 1 uL adduct solution and 1 uL reservoir solution.
Resolution: 1.55→56.06 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.961 / SU B: 2.064 / SU ML: 0.069 / Cross valid method: THROUGHOUT / ESU R: 0.084 / ESU R Free: 0.09 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21289
868
5 %
RANDOM
Rwork
0.16787
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obs
0.17005
16465
96.95 %
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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