+Open data
-Basic information
Entry | Database: PDB / ID: 1xk9 | ||||||
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Title | Pseudomanas exotoxin A in complex with the PJ34 inhibitor | ||||||
Components | Exotoxin A | ||||||
Keywords | TRANSFERASE / toxin / ADP-ribosylation / inhibitor | ||||||
Function / homology | Function and homology information NAD+-diphthamide ADP-ribosyltransferase / NAD+-diphthamide ADP-ribosyltransferase activity / nucleotidyltransferase activity / toxin activity Similarity search - Function | ||||||
Biological species | Pseudomonas aeruginosa (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.1 Å | ||||||
Authors | Yates, S.P. / Taylor, P.J. / Joergensen, R. / Ferrraris, D. / Zhang, J. / Andersen, G.R. / Merrill, A.R. | ||||||
Citation | Journal: BIOCHEM.J. / Year: 2005 Title: Structure-function analysis of water-soluble inhibitors of the catalytic domain of exotoxin A from Pseudomonas aeruginosa Authors: Yates, S.P. / Taylor, P.J. / Joergensen, R. / Ferrraris, D. / Zhang, J. / Andersen, G.R. / Merrill, A.R. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1xk9.cif.gz | 98.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1xk9.ent.gz | 75 KB | Display | PDB format |
PDBx/mmJSON format | 1xk9.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 1xk9_validation.pdf.gz | 974.2 KB | Display | wwPDB validaton report |
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Full document | 1xk9_full_validation.pdf.gz | 991.6 KB | Display | |
Data in XML | 1xk9_validation.xml.gz | 25.1 KB | Display | |
Data in CIF | 1xk9_validation.cif.gz | 34.9 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/xk/1xk9 ftp://data.pdbj.org/pub/pdb/validation_reports/xk/1xk9 | HTTPS FTP |
-Related structure data
Related structure data | 1aerS S: Starting model for refinement |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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2 |
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Unit cell |
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-Components
#1: Protein | Mass: 23463.156 Da / Num. of mol.: 2 / Fragment: catalytic fragment, PE24H Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Plasmid: PE(delta)5-399 / Production host: Escherichia coli (E. coli) / Strain (production host): BB101 References: UniProt: P11439, NAD+-diphthamide ADP-ribosyltransferase #2: Chemical | #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: 2.5 Å3/Da / Density % sol: 64 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: sodium citrate, DTT, NaAzid, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: MAX II / Beamline: I911-2 / Wavelength: 1.046 Å |
Detector | Type: MARRESEARCH / Detector: CCD / Date: Nov 20, 2003 |
Radiation | Monochromator: Bent germanium crystal, horizontally focusing Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.046 Å / Relative weight: 1 |
Reflection | Resolution: 2.1→35 Å / Num. all: 24276 / Num. obs: 24276 / % possible obs: 99.8 % / Observed criterion σ(F): -3 / Observed criterion σ(I): -3 / Redundancy: 6.8 % / Biso Wilson estimate: 20 Å2 / Rmerge(I) obs: 0.108 / Net I/σ(I): 13.35 |
Reflection shell | Resolution: 2.1→2.3 Å / Redundancy: 6.8 % / Rmerge(I) obs: 0.236 / Mean I/σ(I) obs: 7.7 / Num. unique all: 5718 / % possible all: 100 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB entry 1AER Resolution: 2.1→35 Å / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
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Refinement step | Cycle: LAST / Resolution: 2.1→35 Å
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Refine LS restraints |
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