+Open data
-Basic information
Entry | Database: PDB / ID: 4gxq | ||||||
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Title | Crystal Structure of ATP bound RpMatB-BxBclM chimera B1 | ||||||
Components | Malonyl CoA synthetase, Benzoate-CoA ligase Chimeric protein | ||||||
Keywords | LIGASE / RpMatB-BxBclM chimera / ANL Superfamily / methylmalonate-CoA ligase / malonate-CoA ligase / methylmalonate / malonate | ||||||
Function / homology | Function and homology information benzoate-CoA ligase / benzoate-CoA ligase activity / Ligases; Forming carbon-sulfur bonds; Acid-thiol ligases / ligase activity / ATP binding / membrane Similarity search - Function | ||||||
Biological species | Rhodopseudomonas palustris (phototrophic) Burkholderia xenovorans (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å | ||||||
Authors | Rank, K.C. / Crosby, H.A. / Escalante-Semerena, J.C. / Rayment, I. | ||||||
Citation | Journal: J.Biol.Chem. / Year: 2012 Title: Structural Insights into the Substrate Specificity of the Rhodopseudomonas palustris Protein Acetyltransferase RpPat: IDENTIFICATION OF A LOOP CRITICAL FOR RECOGNITION BY RpPat. Authors: Crosby, H.A. / Rank, K.C. / Rayment, I. / Escalante-Semerena, J.C. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4gxq.cif.gz | 627.1 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4gxq.ent.gz | 523.2 KB | Display | PDB format |
PDBx/mmJSON format | 4gxq.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/gx/4gxq ftp://data.pdbj.org/pub/pdb/validation_reports/gx/4gxq | HTTPS FTP |
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-Related structure data
Related structure data | 4gxrC 4futS S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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2 |
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3 |
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Unit cell |
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-Components
#1: Protein | Mass: 55892.242 Da / Num. of mol.: 3 Fragment: UNP Q6ND88 residues 1-443,466-506 and UNP Q13WK3 473-497 Mutation: K491A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Rhodopseudomonas palustris (phototrophic), (gene. exp.) Burkholderia xenovorans (bacteria) Strain: CGA009, LB400 / Gene: matB, RPA0221 / Plasmid: PTEV5 / Production host: Escherichia coli (E. coli) / Strain (production host): JE9314 References: UniProt: Q6ND88, UniProt: Q13WK3, Ligases; Forming carbon-sulfur bonds; Acid-thiol ligases #2: Chemical | #3: Chemical | #4: Chemical | #5: 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: 3.69 Å3/Da / Density % sol: 66.71 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: HEPES buffer (100 mM, pH 7.5), 200 mM potassium glutamate, polyethylene glycol 8000 (26 % (w/v), propylene glycol (5 %, w/v), VAPOR DIFFUSION, HANGING DROP, temperature 298K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.98 Å |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Aug 4, 2012 |
Radiation | Monochromator: ROSENBAUM-ROCK HIGH-RESOLUTION DOUBLE-CRYSTAL MONOCHROMATOR. LN2 COOLED FIRST CRYSTAL, SAGITTAL FOCUSING 2ND CRYSTAL Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.98 Å / Relative weight: 1 |
Reflection | Resolution: 2→25 Å / Num. all: 850800 / % possible obs: 99.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Rmerge(I) obs: 0.073 / Rsym value: 0.073 |
Reflection shell | Resolution: 2→2.03 Å / Redundancy: 4.3 % / Rmerge(I) obs: 0.385 / Mean I/σ(I) obs: 3.8 / Num. unique all: 8163 / Rsym value: 0.436 / % possible all: 99.7 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 4FUT Resolution: 2→24.95 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.942 / SU B: 6.872 / SU ML: 0.104 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.161 / ESU R Free: 0.152 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
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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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 33.609 Å2
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Refinement step | Cycle: LAST / Resolution: 2→24.95 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.999→2.051 Å / Total num. of bins used: 20
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group |
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