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Yorodumi- PDB-6llm: Biphenyl-2,3-diol-soaked terminal oxygenase of carbazole 1,9a-dio... -
+Open data
-Basic information
Entry | Database: PDB / ID: 6llm | ||||||
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Title | Biphenyl-2,3-diol-soaked terminal oxygenase of carbazole 1,9a-dioxygenase | ||||||
Components | Terminal oxygenase component of carbazole | ||||||
Keywords | OXIDOREDUCTASE / dioxygenase / ligand-bound | ||||||
Function / homology | Function and homology information : / organonitrogen compound catabolic process / 2 iron, 2 sulfur cluster binding / oxidoreductase activity / metal ion binding Similarity search - Function | ||||||
Biological species | Janthinobacterium sp. | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.9 Å | ||||||
Authors | Wang, Y.X. / Suzuki-Minakuchi, C. / Nojiri, H. | ||||||
Funding support | Japan, 1items
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Citation | Journal: To Be Published Title: Biphenyl-2,3-diol-soaked terminal oxygenase of carbazole 1,9a-dioxygenase Authors: Wang, Y.X. / Suzuki-Minakuchi, C. / Nojiri, H. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6llm.cif.gz | 107.6 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6llm.ent.gz | 78.9 KB | Display | PDB format |
PDBx/mmJSON format | 6llm.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ll/6llm ftp://data.pdbj.org/pub/pdb/validation_reports/ll/6llm | HTTPS FTP |
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-Related structure data
Related structure data | 1ww9S S: Starting model for refinement |
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Similar structure data |
-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 A
#1: Protein | Mass: 44910.738 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Janthinobacterium sp. (strain J3) (bacteria) Strain: J3 / Gene: carAa / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q84II6 |
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-Non-polymers , 6 types, 409 molecules
#2: Chemical | ChemComp-FE2 / | ||||
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#3: Chemical | ChemComp-FES / | ||||
#4: Chemical | ChemComp-BPY / | ||||
#5: Chemical | #6: Chemical | ChemComp-DMS / | #7: Water | ChemComp-HOH / | |
-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: 4.16 Å3/Da / Density % sol: 70.46 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: 0.1 M MES pH 6.2-6.3, 15-20% MPD / PH range: 6.2-6.3 |
-Data collection
Diffraction | Mean temperature: 95 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: Photon Factory / Beamline: AR-NE3A / Wavelength: 1 Å |
Detector | Type: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Jun 9, 2018 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 1.79→50 Å / Num. obs: 57678 / % possible obs: 98.1 % / Redundancy: 38.3 % / Rmerge(I) obs: 0.092 / Net I/σ(I): 45.9 |
Reflection shell | Resolution: 1.9→1.93 Å / Rmerge(I) obs: 1.26 / Num. unique obs: 57678 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1WW9 Resolution: 1.9→46.33 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.947 / SU B: 2.355 / SU ML: 0.067 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.109 / ESU R Free: 0.108 Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 100.71 Å2 / Biso mean: 26.153 Å2 / Biso min: 10.51 Å2
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Refinement step | Cycle: final / Resolution: 1.9→46.33 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.902→1.951 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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