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Yorodumi- PDB-4dec: Crystal structure of glucosyl-3-phosphoglycerate synthase from My... -
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-Basic information
Entry | Database: PDB / ID: 4dec | ||||||
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Title | Crystal structure of glucosyl-3-phosphoglycerate synthase from Mycobacterium tuberculosis in complex with Mn2+, uridine-diphosphate (UDP) and phosphoglyceric acid (PGA) | ||||||
Components | GLUCOSYL-3-PHOSPHOGLYCERATE SYNTHASE (GpgS) | ||||||
Keywords | TRANSFERASE | ||||||
Function / homology | Function and homology information glucosyl-3-phosphoglycerate synthase / UDP-glucose metabolic process / hexosyltransferase activity / glycosyltransferase activity / magnesium ion binding / protein homodimerization activity / metal ion binding Similarity search - Function | ||||||
Biological species | Mycobacterium tuberculosis (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.98 Å | ||||||
Authors | Albesa-Jove, D. / Urresti, S. / van der Woerd, M. / Guerin, M.E. | ||||||
Citation | Journal: J.Biol.Chem. / Year: 2012 Title: Mechanistic insights into the retaining glucosyl-3-phosphoglycerate synthase from mycobacteria. Authors: Urresti, S. / Albesa-Jove, D. / Schaeffer, F. / Pham, H.T. / Kaur, D. / Gest, P. / van der Woerd, M.J. / Carreras-Gonzalez, A. / Lopez-Fernandez, S. / Alzari, P.M. / Brennan, P.J. / Jackson, M. / Guerin, M.E. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4dec.cif.gz | 77.4 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4dec.ent.gz | 55.5 KB | Display | PDB format |
PDBx/mmJSON format | 4dec.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/de/4dec ftp://data.pdbj.org/pub/pdb/validation_reports/de/4dec | HTTPS FTP |
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-Related structure data
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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Details | biological unit is the same as asym. |
-Components
-Protein , 1 types, 1 molecules A
#1: Protein | Mass: 36582.656 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis (bacteria) / Strain: H37Rv / Gene: gpgS, MT1246, Rv1208 / Plasmid: pET28a-gpgS / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)pLysS References: UniProt: O05309, UniProt: P9WMW9*PLUS, Transferases; Glycosyltransferases; Hexosyltransferases |
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-Non-polymers , 6 types, 223 molecules
#2: Chemical | ChemComp-UDP / | ||||
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#3: Chemical | ChemComp-MN / | ||||
#4: Chemical | ChemComp-3PG / | ||||
#5: Chemical | #6: Chemical | ChemComp-GOL / | #7: 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: 4.37 Å3/Da / Density % sol: 71.84 % |
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Crystal grow | Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 5mM UDP, 5mM 3PG, 5mM MnCl2, Tris-HCL pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-2 / Wavelength: 0.8726 Å |
Detector | Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jul 8, 2011 |
Radiation | Monochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.8726 Å / Relative weight: 1 |
Reflection | Resolution: 1.98→39.36 Å / Num. all: 43786 / Num. obs: 42409 / % possible obs: 96.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 3.8 % / Biso Wilson estimate: 33.71 Å2 / Rmerge(I) obs: 0.062 / Net I/σ(I): 12.4 |
Reflection shell | Resolution: 1.98→2.1 Å / Redundancy: 3.8 % / Rmerge(I) obs: 0.498 / Mean I/σ(I) obs: 2.02 / Num. unique all: 6950 / % possible all: 98.4 |
-Phasing
Phasing | Method: molecular replacement |
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.98→39.36 Å / Occupancy max: 1 / Occupancy min: 0.28 / FOM work R set: 0.853 / SU ML: 0.55 / σ(F): 2.01 / Phase error: 22.2 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 1.24 Å / VDW probe radii: 1.4 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 57.412 Å2 / ksol: 0.352 e/Å3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 109.08 Å2 / Biso mean: 41.9334 Å2 / Biso min: 19.25 Å2
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Refinement step | Cycle: LAST / Resolution: 1.98→39.36 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: 14
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