+Open data
-Basic information
Entry | Database: PDB / ID: 1jqy | ||||||
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Title | HEAT-LABILE ENTEROTOXIN B-PENTAMER WITH LIGAND BMSC-0010 | ||||||
Components | HEAT-LABILE ENTEROTOXIN B CHAIN | ||||||
Keywords | TOXIN / ENTEROTOXIN / RECEPTOR / LIGAND / B-PENTAMER | ||||||
Function / homology | Function and homology information toxin activity / killing of cells of another organism / extracellular region Similarity search - Function | ||||||
Biological species | Escherichia coli (E. coli) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / Resolution: 2.14 Å | ||||||
Authors | Merritt, E.A. / Hol, W.G.J. | ||||||
Citation | Journal: Chem.Biol. / Year: 2002 Title: Anchor-based design of improved cholera toxin and E. coli heat-labile enterotoxin receptor binding antagonists that display multiple binding modes. Authors: Pickens, J.C. / Merritt, E.A. / Ahn, M. / Verlinde, C.L. / Hol, W.G. / Fan, E. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1jqy.cif.gz | 344.5 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1jqy.ent.gz | 290.2 KB | Display | PDB format |
PDBx/mmJSON format | 1jqy.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 1jqy_validation.pdf.gz | 3.5 MB | Display | wwPDB validaton report |
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Full document | 1jqy_full_validation.pdf.gz | 3.6 MB | Display | |
Data in XML | 1jqy_validation.xml.gz | 88.2 KB | Display | |
Data in CIF | 1jqy_validation.cif.gz | 113.1 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/jq/1jqy ftp://data.pdbj.org/pub/pdb/validation_reports/jq/1jqy | HTTPS FTP |
-Related structure data
-Links
-Assembly
Deposited unit |
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3 |
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Unit cell |
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-Components
#1: Protein | Mass: 11807.539 Da / Num. of mol.: 15 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: ETXB / Plasmid: PROFIT / Production host: Escherichia coli (E. coli) / Strain (production host): MC1061 / References: UniProt: P32890 #2: Chemical | ChemComp-A32 / ( #3: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.26 Å3/Da / Density % sol: 45.68 % | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Crystal grow | Method: vapor diffusion, sitting drop / pH: 6.5 Details: PEG 3000, NaCl, Tris HCl, pH 6.5, VAPOR DIFFUSION, SITTING DROP | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS pH: 7.4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 1.0332 Å |
Detector | Type: CUSTOM-MADE / Detector: CCD / Date: Dec 11, 1999 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.0332 Å / Relative weight: 1 |
Reflection | Resolution: 2.14→82 Å / Num. all: 84223 / Num. obs: 84223 / % possible obs: 97.3 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 4.6 % / Biso Wilson estimate: 34 Å2 / Rmerge(I) obs: 0.05 / Net I/σ(I): 24 |
Reflection shell | Resolution: 2.14→2.22 Å / Redundancy: 4 % / Rmerge(I) obs: 0.205 / Mean I/σ(I) obs: 5.5 / Num. unique all: 7200 / % possible all: 83.3 |
Reflection | *PLUS Highest resolution: 2.1 Å / % possible obs: 97 % / Rmerge(I) obs: 0.05 |
Reflection shell | *PLUS % possible obs: 83 % |
-Processing
Software |
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Refinement | Resolution: 2.14→25 Å / Cor.coef. Fo:Fc: 0.921 / SU B: 8.061 / SU ML: 0.21 / σ(F): 0 / ESU R: 0.35 / ESU R Free: 0.26
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Refinement step | Cycle: LAST / Resolution: 2.14→25 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20
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Refinement | *PLUS Highest resolution: 2.14 Å / Lowest resolution: 25 Å / Rfactor obs: 0.2096 / Rfactor Rfree: 0.2879 / Rfactor Rwork: 0.2096 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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