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Yorodumi- PDB-4ko3: Low X-ray dose structure of anaerobically purified Dm. baculatum ... -
+Open data
-Basic information
Entry | Database: PDB / ID: 4ko3 | ||||||||||||
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Title | Low X-ray dose structure of anaerobically purified Dm. baculatum [NiFeSe]-hydrogenase after crystallization under air | ||||||||||||
Components |
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Keywords | OXIDOREDUCTASE / NiFeSe-site / H2 cleavage/production / seleninate | ||||||||||||
Function / homology | Function and homology information hydrogenase (acceptor) / ferredoxin hydrogenase complex / hydrogenase (acceptor) activity / ferredoxin hydrogenase activity / nickel cation binding / 4 iron, 4 sulfur cluster binding / periplasmic space / metal ion binding Similarity search - Function | ||||||||||||
Biological species | Desulfomicrobium baculatum (bacteria) | ||||||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.7 Å | ||||||||||||
Authors | Volbeda, A. / Cavazza, C. / Fontecilla-Camps, J.C. | ||||||||||||
Citation | Journal: Chem.Commun.(Camb.) / Year: 2013 Title: Structural foundations for the O2 resistance of Desulfomicrobium baculatum [NiFeSe]-hydrogenase. Authors: Volbeda, A. / Amara, P. / Iannello, M. / De Lacey, A.L. / Cavazza, C. / Fontecilla-Camps, J.C. #1: Journal: Structure / Year: 1999 Title: The crystal structure of a reduced [NiFeSe] hydrogenase provides an image of the activated catalytic center. Authors: Garcin, E. / Vernede, X. / Hatchikian, E.C. / Volbeda, A. / Frey, M. / Fontecilla-Camps, J.C. | ||||||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4ko3.cif.gz | 698.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4ko3.ent.gz | 567.7 KB | Display | PDB format |
PDBx/mmJSON format | 4ko3.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ko/4ko3 ftp://data.pdbj.org/pub/pdb/validation_reports/ko/4ko3 | HTTPS FTP |
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-Related structure data
Related structure data | 4kl8SC 4kn9C 4ko1C 4ko2C 4ko4C S: Starting model for refinement C: citing same article (ref.) |
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Similar 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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-Components
-Protein , 2 types, 4 molecules STLM
#1: Protein | Mass: 30874.131 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Desulfomicrobium baculatum (bacteria) / References: UniProt: P13063, hydrogenase (acceptor) #2: Protein | Mass: 55323.840 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Desulfomicrobium baculatum (bacteria) / Strain: DSM 4028 / VKM B-1378 / References: UniProt: C7LN88, 1.18.99.1 |
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-Non-polymers , 8 types, 1868 molecules
#3: Chemical | ChemComp-SF4 / #4: Chemical | ChemComp-CA / #5: Chemical | ChemComp-CL / | #6: Chemical | ChemComp-GOL / #7: Chemical | #8: Chemical | #9: Chemical | #10: Water | ChemComp-HOH / | |
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-Details
Sequence details | RESIDUES L 492 AND M 492 HAVE THREE STATES: SE7 = OXIDIZED TO SELENINATE (O=SE-O, CONFORMATION ...RESIDUES L 492 AND M 492 HAVE THREE STATES: SE7 = OXIDIZED TO SELENINATE |
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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: 2.29 Å3/Da / Density % sol: 46.23 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 25% PEG 4000, 0.2M CaCl2, 0.1M Tris/HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-4 / Wavelength: 1.1399 Å |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 6, 2010 |
Radiation | Monochromator: channel cut ESRF monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.1399 Å / Relative weight: 1 |
Reflection | Resolution: 1.7→30 Å / Num. all: 173572 / Num. obs: 171915 / % possible obs: 99.1 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 6.5 % / Biso Wilson estimate: 21.7 Å2 / Rsym value: 0.177 / Net I/σ(I): 6.3 |
Reflection shell | Resolution: 1.7→1.8 Å / Redundancy: 3.4 % / Mean I/σ(I) obs: 0.65 / Num. unique all: 27085 / Rsym value: 1.349 / % possible all: 94.1 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB entry 4KL8 Resolution: 1.7→25 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.937 / SU B: 5.334 / SU ML: 0.073 / Isotropic thermal model: anisotropic temperature factors / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.179 / ESU R Free: 0.103 / Stereochemistry target values: MAXIMUM LIKELIHOOD
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 14.582 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 1.7→25 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.7→1.744 Å / Total num. of bins used: 20
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