+Open data
-Basic information
Entry | Database: PDB / ID: 3cw8 | ||||||
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Title | 4-Chlorobenzoyl-CoA Ligase/Synthetase, bound to 4CBA-Adenylate | ||||||
Components | 4-chlorobenzoyl CoA ligase | ||||||
Keywords | LIGASE / Adenylate-forming enzymes / Acyl-CoA ligase | ||||||
Function / homology | Function and homology information medium-chain fatty acid-CoA ligase activity / fatty acid metabolic process / nucleotide binding / membrane / metal ion binding Similarity search - Function | ||||||
Biological species | Alcaligenes sp. (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.25 Å | ||||||
Authors | Reger, A.S. / Cao, J. / Wu, R. / Dunaway-Mariano, D. / Gulick, A.M. | ||||||
Citation | Journal: Biochemistry / Year: 2008 Title: Structural characterization of a 140 degrees domain movement in the two-step reaction catalyzed by 4-chlorobenzoate:CoA ligase. Authors: Reger, A.S. / Wu, R. / Dunaway-Mariano, D. / Gulick, A.M. #1: Journal: To be Published / Year: 2008 Title: Mechanism of 4-Chlorobenzoate: Coenzyme A Ligase Catalysis Authors: Wu, R. / Cao, J. / Lu, X. / Reger, A.S. / Gulick, A.M. / Dunaway-Mariano, D. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3cw8.cif.gz | 113.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3cw8.ent.gz | 85.2 KB | Display | PDB format |
PDBx/mmJSON format | 3cw8.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/cw/3cw8 ftp://data.pdbj.org/pub/pdb/validation_reports/cw/3cw8 | HTTPS FTP |
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-Related structure data
Related structure data | 3cw9C 1t5dS 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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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 54396.121 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Alcaligenes sp. (bacteria) / Strain: AL3007 / Plasmid: pQE-70 / Production host: Escherichia coli (E. coli) / Strain (production host): JM109 / References: UniProt: Q8GN86*PLUS, EC: 6.2.1.33 | ||||
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#2: Chemical | ChemComp-00A / | ||||
#3: Chemical | ChemComp-EDO / #4: Water | ChemComp-HOH / | Sequence details | THE SEQUENCE IN THIS ENTRY CORRESPOND | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 3.17 Å3/Da / Density % sol: 61.23 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, hanging drop Details: 16-24% pentaerythritol propoxylate 426, .1 M K+HEPES, 1 mM ATP, 1 mM 4CBA, pH 6.5-6.75, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
-Data collection
Diffraction | Mean temperature: 113 K |
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Diffraction source | Source: SYNCHROTRON / Site: NSLS / Beamline: X4A / Wavelength: 0.97944 Å |
Detector | Type: ADSC QUANTUM 4 / Detector: CCD / Date: Mar 3, 2005 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97944 Å / Relative weight: 1 |
Reflection | Resolution: 2.25→15 Å / Num. all: 32168 / Num. obs: 30548 / % possible obs: 97.9 % / Redundancy: 5 % / Biso Wilson estimate: 60.5 Å2 / Rmerge(I) obs: 0.052 / Net I/σ(I): 18.4 |
Reflection shell | Resolution: 2.25→2.3 Å / Rmerge(I) obs: 0.48 / Mean I/σ(I) obs: 2.3 / Num. unique all: 1904 / % possible all: 88.6 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1T5D Resolution: 2.25→15 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.927 / SU B: 11.005 / SU ML: 0.16 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.232 / ESU R Free: 0.213 / 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: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 59.44 Å2
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Refinement step | Cycle: LAST / Resolution: 2.25→15 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.25→2.307 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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