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Yorodumi- PDB-8pwz: Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadBD from ... -
+Open data
-Basic information
Entry | Database: PDB / ID: 8pwz | ||||||
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Title | Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadBD from Mycobacterium tuberculosis | ||||||
Components |
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Keywords | LYASE / (3R)-hydroxyacyl-ACP dehydratase / FAS-II system / Mycolic acid synthesis | ||||||
Function / homology | Function and homology information (3R)-hydroxyacyl-[acyl-carrier-protein] dehydratase activity / peptidoglycan-based cell wall / fatty acid biosynthetic process / plasma membrane Similarity search - Function | ||||||
Biological species | Mycobacterium tuberculosis H37Rv (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.00196723217 Å | ||||||
Authors | Rima, J. / Grimoire, Y. / Bories, P. / Bardou, F. / Quemard, A. / Bon, C. / Mourey, L. / Tranier, S. | ||||||
Funding support | France, 1items
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Citation | Journal: Protein Sci. / Year: 2024 Title: HadBD dehydratase from Mycobacterium tuberculosis fatty acid synthase type II: A singular structure for a unique function. Authors: Bories, P. / Rima, J. / Tranier, S. / Marcoux, J. / Grimoire, Y. / Tomaszczyk, M. / Launay, A. / Fata, K. / Marrakchi, H. / Burlet-Schiltz, O. / Mourey, L. / Ducoux-Petit, M. / Bardou, F. / Bon, C. / Quemard, A. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 8pwz.cif.gz | 146.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb8pwz.ent.gz | 96.7 KB | Display | PDB format |
PDBx/mmJSON format | 8pwz.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/pw/8pwz ftp://data.pdbj.org/pub/pdb/validation_reports/pw/8pwz | HTTPS FTP |
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-Related structure data
Similar structure data | Similarity search - Function & homologyF&H Search |
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-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 20557.234 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis H37Rv (bacteria) Gene: Rv0504c, MTCY20G9.31c / Plasmid: pET-15b / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P9WFK3 |
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#2: Protein | ( Mass: 14949.993 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis H37Rv (bacteria) Gene: hadB, Rv0636 / Plasmid: pCDFDuet-1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: I6WYY7 |
#3: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.84 Å3/Da / Density % sol: 57 % |
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Crystal grow | Temperature: 285 K / Method: vapor diffusion, sitting drop / pH: 8 / Details: 0,1 M NaCacodylate pH 6,5, 40% MPD and 5% PEG 8k |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: ALBA / Beamline: XALOC / Wavelength: 0.97918 Å |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Mar 5, 2021 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97918 Å / Relative weight: 1 |
Reflection | Resolution: 1.892→83.698 Å / Num. obs: 14207 / % possible obs: 94.7 % / Redundancy: 18.6 % / Biso Wilson estimate: 43.4800802836 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.056 / Rpim(I) all: 0.014 / Rrim(I) all: 0.057 / Net I/σ(I): 27.3 |
Reflection shell | Resolution: 1.892→2.216 Å / Redundancy: 14.8 % / Rmerge(I) obs: 1.247 / Mean I/σ(I) obs: 2.4 / Num. unique obs: 711 / CC1/2: 0.942 / Rpim(I) all: 0.287 / Rrim(I) all: 1.112 / % possible all: 75.6 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.00196723217→54.5657301655 Å / SU ML: 0.256068176251 / Cross valid method: FREE R-VALUE / σ(F): 1.36415165716 / Phase error: 40.5265965416
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 67.9591451609 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.00196723217→54.5657301655 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Origin x: -22.7855928553 Å / Origin y: -29.578603308 Å / Origin z: -0.0178486222433 Å
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Refinement TLS group | Selection details: all |