Mass: 18.015 Da / Num. of mol.: 398 / 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: 2.6 Å3/Da / Density % sol: 52 %
Crystal grow
pH: 6 Details: CRYSTALLISATION CONDITIONS: 22 % PEG 3000, 0.1 M KBR, 0.1 M CITRATE PH 3.6 CRYSTALS WERE SOAKED IN 50 MM KCN, 200 MM CYCLOPENTANEDIONE, 10 % DMSO, 22 % PEG3000, 0.1 M SODIUM CITRATE PH 6 FOR ...Details: CRYSTALLISATION CONDITIONS: 22 % PEG 3000, 0.1 M KBR, 0.1 M CITRATE PH 3.6 CRYSTALS WERE SOAKED IN 50 MM KCN, 200 MM CYCLOPENTANEDIONE, 10 % DMSO, 22 % PEG3000, 0.1 M SODIUM CITRATE PH 6 FOR 10 MIN AT ROOM TMEPERATURE
Resolution: 1.7→19.84 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.943 / SU B: 1.704 / SU ML: 0.057 / Cross valid method: THROUGHOUT / ESU R: 0.095 / ESU R Free: 0.092 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.204
2340
5 %
RANDOM
Rwork
0.179
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obs
0.18
44459
100 %
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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