Mass: 18.015 Da / Num. of mol.: 133 / 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: 2.73 Å3/Da / Density % sol: 54.92 %
Crystal grow
Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 4.6 Details: The protein (about 5 mg/mL) was preincubated with the inhibitor (dissolved in dimethylsulfoxide) at a molar ratio of 1:5. Crystals were grown from 0.1 m sodium acetate buffer, pH 4.6 and 2M ...Details: The protein (about 5 mg/mL) was preincubated with the inhibitor (dissolved in dimethylsulfoxide) at a molar ratio of 1:5. Crystals were grown from 0.1 m sodium acetate buffer, pH 4.6 and 2M NaCl as precipitant. Crystals were cryo-cooled in liquid nitrogen after soaking in 30% glycerol to prevent freezing.
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Data collection
Diffraction
Mean temperature: 100 K / Serial crystal experiment: N
Resolution: 1.5→33.52 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.964 / SU B: 2.348 / SU ML: 0.038 / Cross valid method: THROUGHOUT / ESU R: 0.064 / ESU R Free: 0.06 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.17132
1818
4.9 %
RANDOM
Rwork
0.13158
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obs
0.13356
35326
96.75 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å