A: Bontoxilysin A C: Bontoxilysin A E: Bontoxilysin A B: Botulinum neurotoxin type E, nontoxic-nonhemagglutinin component, NTNH D: Botulinum neurotoxin type E, nontoxic-nonhemagglutinin component, NTNH F: Botulinum neurotoxin type E, nontoxic-nonhemagglutinin component, NTNH hetero molecules
Mass: 65.409 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Zn
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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: 3.77 Å3/Da / Density % sol: 67 % / Description: Three hetero-dimers per asymmetric unit
Crystal grow
Temperature: 294 K / Method: vapor diffusion, sitting drop / pH: 4.6 Details: 5.0ul sample was equilibrated against 600ul of 6 - 8% PEG 4000 and 0.1M sodium acetate of pH 4.6
Resolution: 3.05→49.3 Å / Cor.coef. Fo:Fc: 0.926 / Cor.coef. Fo:Fc free: 0.872 / SU B: 38.792 / SU ML: 0.597 / Cross valid method: THROUGHOUT / ESU R Free: 0.762 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.32083
1334
1 %
RANDOM
Rwork
0.24338
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obs
0.24415
133607
59.72 %
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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