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Yorodumi- PDB-6v59: Crystal structure of the diheme peroxidase BthA Y463M variant fro... -
+Open data
-Basic information
Entry | Database: PDB / ID: 6v59 | |||||||||
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Title | Crystal structure of the diheme peroxidase BthA Y463M variant from Burkholderia thailandensis E264 | |||||||||
Components | Di-haem cytochrome c peroxidase family protein | |||||||||
Keywords | OXIDOREDUCTASE / Heme / peroxidase / diheme / BthA | |||||||||
Function / homology | Function and homology information peroxidase activity / electron transfer activity / heme binding / metal ion binding Similarity search - Function | |||||||||
Biological species | Burkholderia thailandensis (bacteria) | |||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.593 Å | |||||||||
Authors | Cohen, S.E. / Drennan, C.L. | |||||||||
Funding support | United States, 2items
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Citation | Journal: J.Am.Chem.Soc. / Year: 2020 Title: A Stable Ferryl Porphyrin at the Active Site of Y463M BthA. Authors: Rizzolo, K. / Weitz, A.C. / Cohen, S.E. / Drennan, C.L. / Hendrich, M.P. / Elliott, S.J. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6v59.cif.gz | 337.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6v59.ent.gz | 272.3 KB | Display | PDB format |
PDBx/mmJSON format | 6v59.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 6v59_validation.pdf.gz | 556.2 KB | Display | wwPDB validaton report |
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Full document | 6v59_full_validation.pdf.gz | 559 KB | Display | |
Data in XML | 6v59_validation.xml.gz | 2.4 KB | Display | |
Data in CIF | 6v59_validation.cif.gz | 15.6 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/v5/6v59 ftp://data.pdbj.org/pub/pdb/validation_reports/v5/6v59 | HTTPS FTP |
-Related structure data
Related structure data | 6nx0S 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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Unit cell |
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-Components
-Protein , 1 types, 2 molecules AB
#1: Protein | Mass: 51303.688 Da / Num. of mol.: 2 / Mutation: Y463M Source method: isolated from a genetically manipulated source Details: The first 66 residues of the protein are a periplasmic localization sequence and were not included in the heterologous construct. However, all residues are still named according to NCBI ...Details: The first 66 residues of the protein are a periplasmic localization sequence and were not included in the heterologous construct. However, all residues are still named according to NCBI convention. Therefore, what would be M397 is actually M463 in the pdb file. In addition, the first fifty-nine residues of the construct are not resolved in the crystal structure. Source: (gene. exp.) Burkholderia thailandensis (strain ATCC 700388 / DSM 13276 / CIP 106301 / E264) (bacteria) Strain: ATCC 700388 / DSM 13276 / CIP 106301 / E264 / Gene: BTH_II1092 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q2T6B0 |
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-Non-polymers , 5 types, 895 molecules
#2: Chemical | ChemComp-HEC / #3: Chemical | ChemComp-GOL / #4: Chemical | ChemComp-CL / #5: Chemical | ChemComp-MG / | #6: Water | ChemComp-HOH / | |
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-Details
Has ligand of interest | Y |
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Has protein modification | Y |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 1.96 Å3/Da / Density % sol: 37.38 % / Description: Red rod-like crystals |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, sitting drop Details: 100 mM Tris, pH 8.5, 160 mM magnesium chloride, 18% PEG 4000, 20% glycerol |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.9791 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Feb 26, 2017 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.9791 Å / Relative weight: 1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 1.593→50 Å / Num. obs: 107369 / % possible obs: 98.8 % / Redundancy: 6.6 % / Rmerge(I) obs: 0.095 / Rpim(I) all: 0.038 / Rrim(I) all: 0.102 / Χ2: 0.962 / Net I/σ(I): 6.8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Phasing
Phasing | Method: molecular replacement | |||||||||
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Phasing MR |
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 6NX0 Resolution: 1.593→48.23 Å / SU ML: 0.16 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 17.38
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 69.67 Å2 / Biso mean: 23.6069 Å2 / Biso min: 10.28 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 1.593→48.23 Å
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0
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