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Yorodumi- PDB-8qhk: Crystal structure of reduced respiratory Complex I subunits NuoEF... -
+Open data
-Basic information
Entry | Database: PDB / ID: 8qhk | ||||||
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Title | Crystal structure of reduced respiratory Complex I subunits NuoEF from Aquifex aeolicus bound to reduced 3-acetylpyridine adenine dinucleotide | ||||||
Components | (NADH-quinone oxidoreductase subunit ...NADH dehydrogenase (quinone)) x 2 | ||||||
Keywords | OXIDOREDUCTASE / Complex I / respiratory chain / 3-acetylpyridine adenine dinucleotide / ligand complex | ||||||
Function / homology | Function and homology information plasma membrane respiratory chain complex I / Translocases; Catalysing the translocation of protons; Linked to oxidoreductase reactions / NADH dehydrogenase activity / NADH dehydrogenase (ubiquinone) activity / quinone binding / 2 iron, 2 sulfur cluster binding / FMN binding / 4 iron, 4 sulfur cluster binding / metal ion binding Similarity search - Function | ||||||
Biological species | Aquifex aeolicus VF5 (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 1.95 Å | ||||||
Authors | Wohlwend, D. / Friedrich, T. / Bucka, S. | ||||||
Funding support | 1items
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Citation | Journal: Structure / Year: 2024 Title: Structures of 3-acetylpyridine adenine dinucleotide and ADP-ribose bound to the electron input module of respiratory complex I. Authors: Wohlwend, D. / Merono, L. / Bucka, S. / Ritter, K. / Jessen, H.J. / Friedrich, T. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 8qhk.cif.gz | 644 KB | Display | PDBx/mmCIF format |
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PDB format | pdb8qhk.ent.gz | 406.8 KB | Display | PDB format |
PDBx/mmJSON format | 8qhk.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/qh/8qhk ftp://data.pdbj.org/pub/pdb/validation_reports/qh/8qhk | HTTPS FTP |
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-Related structure data
Related structure data | 8qg1C 8qgwC 8qh4C 8qh7C 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
-NADH-quinone oxidoreductase subunit ... , 2 types, 4 molecules ACBD
#1: Protein | Mass: 18573.619 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Aquifex aeolicus VF5 (bacteria) / Gene: nuoE, aq_574 / Plasmid: pET-28b(+)::nuoEFhis / Production host: Escherichia coli B (bacteria) / Strain (production host): Rosetta 2(DE3) References: UniProt: O66842, Translocases; Catalysing the translocation of protons; Linked to oxidoreductase reactions #2: Protein | Mass: 48523.301 Da / Num. of mol.: 2 / Mutation: 427AGHHHHHH Source method: isolated from a genetically manipulated source Source: (gene. exp.) Aquifex aeolicus VF5 (bacteria) / Gene: nuoF / Plasmid: pET-28b(+)::nuoEFhis / Production host: Escherichia coli B (bacteria) / Strain (production host): Rosetta 2(DE3) / References: UniProt: O66841 |
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-Non-polymers , 8 types, 952 molecules
#3: Chemical | #4: Chemical | ChemComp-SO4 / #5: Chemical | #6: Chemical | #7: Chemical | #8: Chemical | ChemComp-GOL / #9: Chemical | #10: 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: 2.6 Å3/Da / Density % sol: 52.7 % |
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Crystal grow | Temperature: 281 K / Method: vapor diffusion, sitting drop Details: Tris, BisTris, trisodium citrate, ammonium sulfate, NaCl PH range: 6.3 - 7.1 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å |
Detector | Type: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Aug 24, 2018 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 1.95→49.538 Å / Num. obs: 102689 / % possible obs: 99.9 % / Redundancy: 13.3 % / Biso Wilson estimate: 29.08 Å2 / CC1/2: 0.999 / Rpim(I) all: 0.035 / Net I/σ(I): 15.7 |
Reflection shell | Resolution: 1.95→1.98 Å / Mean I/σ(I) obs: 2 / Num. unique obs: 5013 / CC1/2: 0.737 / Rpim(I) all: 0.436 |
-Processing
Software |
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Refinement | Method to determine structure: FOURIER SYNTHESIS / Resolution: 1.95→49.538 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.961 / WRfactor Rfree: 0.174 / WRfactor Rwork: 0.142 / SU B: 7.742 / SU ML: 0.108 / Average fsc free: 0.9658 / Average fsc work: 0.9742 / Cross valid method: FREE R-VALUE / ESU R: 0.143 / ESU R Free: 0.13 Details: Hydrogens have been added in their riding positions
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 33.148 Å2
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Refinement step | Cycle: LAST / Resolution: 1.95→49.538 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: 20
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group | Selection: ALL |