- PDB-6p0p: Human beta-tryptase co-crystal structure with 5-{4-[3-(aminomethy... -
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Open data
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Basic information
Entry
Database: PDB / ID: 6p0p
Title
Human beta-tryptase co-crystal structure with 5-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}-2-(3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}-[1,1'-biphenyl]-3-yl)-2-hydroxy-2H-1,3,2-benzodioxaborol-2-uide
Mass: 18.015 Da / Num. of mol.: 161 / 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: 2.38 Å3/Da / Density % sol: 48.3 %
Crystal grow
Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 4.6 Details: 1.9 mg/mL protein incubated with compound for 30 minutes on ice prior to setup with 30% PEG1500, 0.1 M sodium acetate, pH 4.6, 0.2 M ammonium sulfate
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Data collection
Diffraction
Mean temperature: 298 K / Serial crystal experiment: N
Resolution: 2.55→29.68 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.902 / SU B: 10.808 / SU ML: 0.226 / Cross valid method: THROUGHOUT / ESU R: 0.652 / ESU R Free: 0.304 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24889
1006
5.1 %
RANDOM
Rwork
0.18037
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obs
0.18379
18645
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