+Open data
-Basic information
Entry | Database: PDB / ID: 7xrk | ||||||
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Title | Diol dehydratase complexed with AdoMeCbl | ||||||
Components | (Diol dehydrase ...) x 3 | ||||||
Keywords | LYASE / Adenosylcobalamin / Radical enzyme | ||||||
Function / homology | Function and homology information propanediol dehydratase / propanediol dehydratase activity / cobalamin binding / metal ion binding Similarity search - Function | ||||||
Biological species | Klebsiella oxytoca (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.3 Å | ||||||
Authors | Shibata, N. / Toraya, T. | ||||||
Funding support | 1items
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Citation | Journal: Chemistry / Year: 2022 Title: Structural Insights into the Very Low Activity of the Homocoenzyme B 12 Adenosylmethylcobalamin in Coenzyme B 12 -Dependent Diol Dehydratase and Ethanolamine Ammonia-Lyase. Authors: Shibata, N. / Higuchi, Y. / Krautler, B. / Toraya, T. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7xrk.cif.gz | 820 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7xrk.ent.gz | 554.4 KB | Display | PDB format |
PDBx/mmJSON format | 7xrk.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 7xrk_validation.pdf.gz | 2.1 MB | Display | wwPDB validaton report |
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Full document | 7xrk_full_validation.pdf.gz | 2.1 MB | Display | |
Data in XML | 7xrk_validation.xml.gz | 64 KB | Display | |
Data in CIF | 7xrk_validation.cif.gz | 88.1 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/xr/7xrk ftp://data.pdbj.org/pub/pdb/validation_reports/xr/7xrk | HTTPS FTP |
-Related structure data
Related structure data | 7xrlC 7xrmC 7xrnC 1iwbS S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data | Similarity search - Function & homologyF&H Search |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
-Diol dehydrase ... , 3 types, 6 molecules ADBECF
#1: Protein | Mass: 60410.062 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Klebsiella oxytoca (bacteria) / Gene: pddA, pduC, AB185_12495, SAMEA2273575_05741 / Production host: Escherichia coli BL21 (bacteria) / References: UniProt: Q59470, propanediol dehydratase #2: Protein | Mass: 21721.887 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Klebsiella oxytoca (bacteria) / Gene: pddB / Production host: Escherichia coli BL21 (bacteria) / References: UniProt: Q59471, propanediol dehydratase #3: Protein | Mass: 15611.735 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Klebsiella oxytoca (bacteria) Gene: pddC, pduE, pduE_1, AB185_12485, SAMEA2273639_01293, SAMEA2273697_01477 Production host: Escherichia coli BL21 (bacteria) / References: UniProt: Q59472, propanediol dehydratase |
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-Non-polymers , 5 types, 416 molecules
#4: Chemical | #5: Chemical | #6: Chemical | #7: Chemical | #8: Water | ChemComp-HOH / | |
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-Details
Has ligand of interest | Y |
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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: 2.09 Å3/Da / Density % sol: 41.23 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8 Details: 25% (w/v) PEG6000, 50 mM HEPES pH 8.0, 0.2 M ammonium sulfate |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: SPring-8 / Beamline: BL44XU / Wavelength: 0.9 Å |
Detector | Type: RAYONIX MX225HE / Detector: CCD / Date: Jun 20, 2012 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9 Å / Relative weight: 1 |
Reflection | Resolution: 2.3→46 Å / Num. obs: 71587 / % possible obs: 99.5 % / Redundancy: 7.1 % / Biso Wilson estimate: 21.31 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.133 / Rrim(I) all: 0.143 / Net I/σ(I): 16.33 |
Reflection shell | Resolution: 2.3→2.34 Å / Redundancy: 5 % / Rmerge(I) obs: 0.502 / Mean I/σ(I) obs: 2.69 / Num. unique obs: 3279 / CC1/2: 0.839 / Rrim(I) all: 0.556 / % possible all: 91.9 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1IWB Resolution: 2.3→45.07 Å / SU ML: 0.1984 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 22.3074 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
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Solvent computation | Shrinkage radii: 0.6 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 29.1 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.3→45.07 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group | Refine-ID: X-RAY DIFFRACTION
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