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Yorodumi- PDB-7a9a: Crystal structure of rubredoxin B (Rv3250c) from Mycobacterium tu... -
+Open data
-Basic information
Entry | Database: PDB / ID: 7a9a | |||||||||
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Title | Crystal structure of rubredoxin B (Rv3250c) from Mycobacterium tuberculosis | |||||||||
Components | Rubredoxin | |||||||||
Keywords | ELECTRON TRANSPORT / IRON SULFUR / METALLOPROTEIN / CYTOCHROME P450 REDOX PARTNER / CYP / CYP124 / CYP125 / CYP142 | |||||||||
Function / homology | Function and homology information alkane catabolic process / electron transfer activity / iron ion binding Similarity search - Function | |||||||||
Biological species | Mycobacterium tuberculosis (bacteria) | |||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.17 Å | |||||||||
Authors | Vakhrameev, D. / Kavaleuski, A. / Bukhdruker, S. / Marin, E. / Sushko, T. / Grabovec, I.P. / Gilep, A. / Strushkevich, N. / Borshchevskiy, V. | |||||||||
Funding support | Russian Federation, Belarus, 2items
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Citation | Journal: Bioorg.Chem. / Year: 2021 Title: A new twist of rubredoxin function in M. tuberculosis. Authors: Sushko, T. / Kavaleuski, A. / Grabovec, I. / Kavaleuskaya, A. / Vakhrameev, D. / Bukhdruker, S. / Marin, E. / Kuzikov, A. / Masamrekh, R. / Shumyantseva, V. / Tsumoto, K. / Borshchevskiy, V. ...Authors: Sushko, T. / Kavaleuski, A. / Grabovec, I. / Kavaleuskaya, A. / Vakhrameev, D. / Bukhdruker, S. / Marin, E. / Kuzikov, A. / Masamrekh, R. / Shumyantseva, V. / Tsumoto, K. / Borshchevskiy, V. / Gilep, A. / Strushkevich, N. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7a9a.cif.gz | 334.5 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7a9a.ent.gz | 267.6 KB | Display | PDB format |
PDBx/mmJSON format | 7a9a.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/a9/7a9a ftp://data.pdbj.org/pub/pdb/validation_reports/a9/7a9a | HTTPS FTP |
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-Related structure data
Related structure data | 2pyaS S: Starting model for refinement |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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2 |
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8 |
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Unit cell |
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-Components
-Protein , 1 types, 8 molecules ABCDEFGH
#1: Protein | Mass: 6802.464 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) (bacteria) Strain: ATCC 25618 / H37Rv / Gene: rubB, Rv3250c / Plasmid: pET11a / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: I6YFL7 |
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-Non-polymers , 7 types, 639 molecules
#2: Chemical | ChemComp-FE / #3: Chemical | ChemComp-ZN / #4: Chemical | #5: Chemical | ChemComp-GOL / #6: Chemical | ChemComp-CL / | #7: Chemical | ChemComp-PEG / #8: Water | ChemComp-HOH / | |
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-Details
Has ligand of interest | N |
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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: 1.82 Å3/Da / Density % sol: 32.38 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.5 / Details: 100 mM Tris-HCl, 50 mM zinc acetate, 25 % PEG 3350 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: ESRF / Beamline: ID30B / Wavelength: 0.97625 Å |
Detector | Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Jul 8, 2018 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97625 Å / Relative weight: 1 |
Reflection | Resolution: 1.17→47.95 Å / Num. obs: 119411 / % possible obs: 93.18 % / Redundancy: 3.5 % / Biso Wilson estimate: 9.13 Å2 / CC1/2: 0.994 / Rmerge(I) obs: 0.135 / Rpim(I) all: 0.086 / Rrim(I) all: 0.16 / Net I/σ(I): 4.69 |
Reflection shell | Resolution: 1.17→1.31 Å / Redundancy: 3.5 % / Rmerge(I) obs: 2.077 / Mean I/σ(I) obs: 0.55 / Num. unique obs: 119411 / CC1/2: 0.295 / Rpim(I) all: 1.312 / Rrim(I) all: 2.466 / % possible all: 90.95 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 2PYA Resolution: 1.17→47.95 Å / SU ML: 0.1186 / Cross valid method: FREE R-VALUE / σ(F): 1.94 / Phase error: 23.9895 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
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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 mean: 13.47 Å2 | ||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.17→47.95 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.17→47.95 Å |