+Open data
-Basic information
Entry | Database: PDB / ID: 7zxx | ||||||
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Title | K563H Mutant of Recombinant CODH-II | ||||||
Components | Carbon monoxide dehydrogenase 2 | ||||||
Keywords | OXIDOREDUCTASE / CLUSTER C / 4FE-4S / CYTOPLASM / IRON / IRON-SULFUR / MEMBRANE / METAL-BINDING / NICKEL / DEHYDROGENASE | ||||||
Function / homology | Function and homology information anaerobic carbon monoxide dehydrogenase / anaerobic carbon-monoxide dehydrogenase activity / : / hydroxylamine reductase activity / nickel cation binding / generation of precursor metabolites and energy / response to hydrogen peroxide / peroxidase activity / 4 iron, 4 sulfur cluster binding / plasma membrane / cytoplasm Similarity search - Function | ||||||
Biological species | Carboxydothermus hydrogenoformans Z-2901 (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.4 Å | ||||||
Authors | Basak, Y. / Jeoung, J.H. / Dobbek, H. | ||||||
Funding support | Germany, 1items
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Citation | Journal: Acs Catalysis / Year: 2022 Title: Substrate Activation at the Ni,Fe Cluster of CO Dehydrogenases: The Influence of the Protein Matrix Authors: Basak, Y. / Jeoung, J.H. / Domnik, L. / Ruickoldt, J. / Dobbek, H. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7zxx.cif.gz | 380.4 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7zxx.ent.gz | 314.3 KB | Display | PDB format |
PDBx/mmJSON format | 7zxx.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 7zxx_validation.pdf.gz | 476.5 KB | Display | wwPDB validaton report |
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Full document | 7zxx_full_validation.pdf.gz | 479.4 KB | Display | |
Data in XML | 7zxx_validation.xml.gz | 28.4 KB | Display | |
Data in CIF | 7zxx_validation.cif.gz | 43.8 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/zx/7zxx ftp://data.pdbj.org/pub/pdb/validation_reports/zx/7zxx | HTTPS FTP |
-Related structure data
Related structure data | 7zx3C 7zx5C 7zx6C 7zxcC 7zxjC 7zxlC 7zy1C 3b51S 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 on special symmetry positions |
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-Components
-Protein , 1 types, 1 molecules X
#1: Protein | Mass: 67029.453 Da / Num. of mol.: 1 / Mutation: K563H Source method: isolated from a genetically manipulated source Source: (gene. exp.) Carboxydothermus hydrogenoformans Z-2901 (bacteria) Strain: ATCC BAA-161 / DSM 6008 / Z-2901 / Gene: cooS2, cooSII, CHY_0085 / Plasmid: pET28a / Production host: Escherichia coli B (bacteria) / Strain (production host): ROSSETTA DE3 References: UniProt: Q9F8A8, anaerobic carbon monoxide dehydrogenase |
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-Non-polymers , 5 types, 507 molecules
#2: Chemical | #3: Chemical | ChemComp-FES / | #4: Chemical | ChemComp-SO4 / | #5: Chemical | ChemComp-PEG / | #6: 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: 41.12 % |
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Crystal grow | Temperature: 291.15 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 0.1M Bis-Tris pH 6.5, PEG 3350 10-18%, Ammonium sulphate 0.18M |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.91841 Å |
Detector | Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Apr 12, 2017 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.91841 Å / Relative weight: 1 |
Reflection | Resolution: 1.4→40.78 Å / Num. obs: 105729 / % possible obs: 97.6 % / Redundancy: 3.7 % / CC1/2: 0.999 / Rmerge(I) obs: 0.069 / Net I/σ(I): 13.7 |
Reflection shell | Resolution: 1.4→1.45 Å / Rmerge(I) obs: 0.878 / Mean I/σ(I) obs: 1.4 / Num. unique obs: 10361 / CC1/2: 0.576 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 3b51 Resolution: 1.4→37.735 Å / SU ML: 0.14 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 16.3 / Stereochemistry target values: ML
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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 max: 160.6 Å2 / Biso mean: 26.3314 Å2 / Biso min: 10.92 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 1.4→37.735 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0
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