Mass: 65970.711 Da / Num. of mol.: 1 / Source method: isolated from a natural source Source: (natural) TORPEDO CALIFORNICA (Pacific electric ray) Organ: ELECTRIC ORGAN / References: UniProt: P04058, acetylcholinesterase
Mass: 18.015 Da / Num. of mol.: 115 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer details
5H (BMP): THE ELECTRON DENSITY FOR THE INHIBITOR WAS NOT COMPLETE SO ONLY PART OF IT WAS FIT TO THE ...5H (BMP): THE ELECTRON DENSITY FOR THE INHIBITOR WAS NOT COMPLETE SO ONLY PART OF IT WAS FIT TO THE DENSITY AND DEPOSITED. THE FORMULA OF THIS PART IS C23H40N2O
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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: 4.15 Å3/Da / Density % sol: 70 % / Description: NONE
Crystal grow
pH: 7.4 Details: PROTEIN WAS CRYSTALLIZED FROM 40% PEG 200, 150 MM MES, PH 7.4, AND CRYSTALS WERE SOAKED IN 1 MM OF INHIBITOR SOLUTION
Resolution: 2.69→39.68 Å / Cor.coef. Fo:Fc: 0.943 / Cor.coef. Fo:Fc free: 0.91 / SU B: 8.06 / SU ML: 0.167 / Cross valid method: THROUGHOUT / ESU R: 0.348 / ESU R Free: 0.261 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.235
1456
5.2 %
RANDOM
Rwork
0.185
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obs
0.188
26745
99.9 %
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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