Mass: 18.015 Da / Num. of mol.: 256 / 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
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Sample preparation
Crystal
Density Matthews: 2.74 Å3/Da / Density % sol: 55.06 % / Description: hexagonal prism
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 4.5 Details: 1.6 M Ammonium sulfate, 0.1 M acetate buffer pH 4.5, cocrystallization with Diclofenac and Naproxen
Resolution: 2.19→46.86 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.951 / SU B: 15.808 / SU ML: 0.187 / Cross valid method: THROUGHOUT / ESU R: 0.225 / ESU R Free: 0.189 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22462
1054
3 %
RANDOM
Rwork
0.17552
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obs
0.17702
34639
99.03 %
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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