Mass: 18.015 Da / Num. of mol.: 103 / 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: 1.97 Å3/Da / Density % sol: 37.52 %
Crystal grow
Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 4.5 Details: 20% ethylene glycol, 0.1 M sodium acetate at pH 4.5, 0.6 M sodium nitrate. Crystals of the adduct with AP1 were obtained upon two days soaking of pregrown HEWL crystals in a solution ...Details: 20% ethylene glycol, 0.1 M sodium acetate at pH 4.5, 0.6 M sodium nitrate. Crystals of the adduct with AP1 were obtained upon two days soaking of pregrown HEWL crystals in a solution containing 5 mM AP1 dissolved in DMSO and added to the crystal mother liquor.
Resolution: 1.85→56.22 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.932 / SU B: 5.03 / SU ML: 0.142 / Cross valid method: THROUGHOUT / ESU R: 0.171 / ESU R Free: 0.161 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24153
491
4.9 %
RANDOM
Rwork
0.18239
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obs
0.18535
9573
97.77 %
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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