Mass: 18.015 Da / Num. of mol.: 321 / 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: 3.21 Å3/Da / Density % sol: 61.74 %
Crystal grow
Temperature: 293.15 K / Method: vapor diffusion, sitting drop Details: 30 mM MgCl2, 30 mM CaCl2, 39.1 mM Bicine, 60.9 mM Trizma pH 8.5, 20 % PEG 550 MME and 10 % PEG 20000
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Data collection
Diffraction
Mean temperature: 100 K / Serial crystal experiment: N
Resolution: 1.5→47.2 Å / Cor.coef. Fo:Fc: 0.98 / Cor.coef. Fo:Fc free: 0.972 / SU B: 2.844 / SU ML: 0.045 / Cross valid method: THROUGHOUT / ESU R: 0.05 / ESU R Free: 0.05 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1719
5090
5.1 %
RANDOM
Rwork
0.13844
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obs
0.14013
94477
99.96 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å