+Open data
-Basic information
Entry | Database: PDB / ID: 1jc4 | ||||||
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Title | Crystal Structure of Se-Met Methylmalonyl-CoA Epimerase | ||||||
Components | Methylmalonyl-CoA epimerase | ||||||
Keywords | ISOMERASE / vicinal oxygen chelate superfamily / methylmalonyl-CoA | ||||||
Function / homology | Function and homology information methylmalonyl-CoA epimerase / methylmalonyl-CoA epimerase activity / L-methylmalonyl-CoA metabolic process / metal ion binding Similarity search - Function | ||||||
Biological species | Propionibacterium freudenreichii subsp. shermanii (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MAD / Resolution: 2 Å | ||||||
Authors | Mc Carthy, A.A. / Baker, H.M. / Shewry, S.C. / Patchett, M.L. / Baker, E.N. | ||||||
Citation | Journal: Structure / Year: 2001 Title: Crystal structure of methylmalonyl-coenzyme A epimerase from P. shermanii: a novel enzymatic function on an ancient metal binding scaffold. Authors: McCarthy, A.A. / Baker, H.M. / Shewry, S.C. / Patchett, M.L. / Baker, E.N. #1: Journal: Acta Crystallogr.,Sect.D / Year: 2001 Title: Expression, crystallization and preliminary characterization of methylmalonyl coenzyme A epimerase from Propionibacterium shermanii Authors: Mc Carthy, A.A. / Baker, H.M. / Shewry, S.C. / Kagawa, T.F. / Saafi, E. / Patchett, M.L. / Baker, E.N. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1jc4.cif.gz | 121.6 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1jc4.ent.gz | 101.9 KB | Display | PDB format |
PDBx/mmJSON format | 1jc4.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 1jc4_validation.pdf.gz | 464.8 KB | Display | wwPDB validaton report |
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Full document | 1jc4_full_validation.pdf.gz | 477.5 KB | Display | |
Data in XML | 1jc4_validation.xml.gz | 24 KB | Display | |
Data in CIF | 1jc4_validation.cif.gz | 32.1 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/jc/1jc4 ftp://data.pdbj.org/pub/pdb/validation_reports/jc/1jc4 | HTTPS FTP |
-Related 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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Details | The biological assembly is a homodimer |
-Components
#1: Protein | Mass: 17067.170 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Propionibacterium freudenreichii subsp. shermanii (bacteria) Species: Propionibacterium freudenreichii / Strain: subsp. shermanii / Plasmid: pProEXHTa / Species (production host): Escherichia coli / Production host: Escherichia coli BL21 (bacteria) / Strain (production host): BL21 / References: UniProt: Q8VQN0, methylmalonyl-CoA epimerase #2: Chemical | ChemComp-SO4 / #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: 2.24 Å3/Da / Density % sol: 45.16 % | ||||||||||||||||||||
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Crystal grow | Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 4.2 Details: PEG 2000 (MME), sodium acetate, ammonium sulfate, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 291K | ||||||||||||||||||||
Crystal grow | *PLUS Temperature: 18 ℃ / PH range low: 4.3 / PH range high: 4.2 | ||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 110 K |
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Diffraction source | Source: SYNCHROTRON / Site: SSRL / Beamline: BL7-1 / Wavelength: 1.08 Å |
Detector | Type: MARRESEARCH / Detector: IMAGE PLATE / Date: Feb 10, 2000 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.08 Å / Relative weight: 1 |
Reflection | Resolution: 1.99→19.85 Å / Num. all: 41059 / Num. obs: 39229 / % possible obs: 99.4 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 1 / Redundancy: 5 % / Biso Wilson estimate: 13.5 Å2 / Limit h max: 21 / Limit h min: -21 / Limit k max: 39 / Limit k min: -21 / Limit l max: 44 / Limit l min: 0 / Observed criterion F max: 431328.6 / Observed criterion F min: 0.45 / Rmerge(I) obs: 0.062 / Net I/σ(I): 25 |
Reflection shell | Resolution: 2→2.13 Å / Redundancy: 5 % / Rmerge(I) obs: 0.802 / % possible all: 90.5 |
Reflection | *PLUS Num. measured all: 204757 |
Reflection shell | *PLUS % possible obs: 96.1 % / Rmerge(I) obs: 0.354 |
-Processing
Software |
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Refinement | Method to determine structure: MAD / Resolution: 2→19.85 Å / Rfactor Rfree error: 0.004 / Occupancy max: 1 / Occupancy min: 1 / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0
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Solvent computation | Solvent model: CNS bulk solvent model used / Bsol: 31.3284 Å2 / ksol: 0.335152 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 62.28 Å2 / Biso mean: 29.41 Å2 / Biso min: 7.63 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2→19.85 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: 6
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Xplor file |
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Software | *PLUS Name: CNS / Version: 1 / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS σ(F): 0 / % reflection Rfree: 10 % / Rfactor obs: 0.228 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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LS refinement shell | *PLUS Rfactor Rfree: 0.307 / % reflection Rfree: 10.5 % / Rfactor Rwork: 0.264 |