Mass: 18.015 Da / Num. of mol.: 518 / 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: 2.81 Å3/Da / Density % sol: 56.24 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.6 Details: N9 crystals were grown by hanging drop vapour diffusion against a reservoir of 1.9M potassium phosphate, pH 6.8, starting with equal volumes of N9 NA(10-15mg/ml in water) and potassium ...Details: N9 crystals were grown by hanging drop vapour diffusion against a reservoir of 1.9M potassium phosphate, pH 6.8, starting with equal volumes of N9 NA(10-15mg/ml in water) and potassium phosphate buffer 1.4M KH2PO4:3M K2HPO4 in ratio 8:4, pH 6.6 at 20 degrees celsius. Inhibitor complexeswere obtained by soaking N9 crystals in a solution of 1.4M potassium phosphate buffer, pH 6.8, containing 5 mM of inhibitor for 3 hours at 18 degrees celsius. Glycerol cryo-buffer also soaked in.
Resolution: 1.75→63.97 Å / Cor.coef. Fo:Fc: 0.977 / Cor.coef. Fo:Fc free: 0.97 / SU B: 1.383 / SU ML: 0.045 / Cross valid method: THROUGHOUT / ESU R: 0.075 / ESU R Free: 0.073 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.14171
2526
5 %
RANDOM
Rwork
0.11864
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obs
0.11981
48047
99.92 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å