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Yorodumi- PDB-7br0: Crystal structure of AclR, a thioredoxin oxidoreductase fold prot... -
+Open data
-Basic information
Entry | Database: PDB / ID: 7br0 | ||||||
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Title | Crystal structure of AclR, a thioredoxin oxidoreductase fold protein carrying the CXXH catalytic motif | ||||||
Components | Pyr_redox_2 domain-containing protein | ||||||
Keywords | OXIDOREDUCTASE / thioredoxin oxidoreductase | ||||||
Function / homology | FAD/NAD(P)-binding domain / Pyridine nucleotide-disulphide oxidoreductase / FAD/NAD(P)-binding domain superfamily / oxidoreductase activity / FLAVIN-ADENINE DINUCLEOTIDE / Pyr_redox_2 domain-containing protein Function and homology information | ||||||
Biological species | Aspergillus flavus (mold) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.003 Å | ||||||
Authors | Hara, K. / Hashimoto, H. / Maeda, N. / Watanabe, K. / Hertweck, C. / Tsunematsu, Y. | ||||||
Citation | Journal: J.Am.Chem.Soc. / Year: 2021 Title: Specialized Flavoprotein Promotes Sulfur Migration and Spiroaminal Formation in Aspirochlorine Biosynthesis. Authors: Tsunematsu, Y. / Maeda, N. / Sato, M. / Hara, K. / Hashimoto, H. / Watanabe, K. / Hertweck, C. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7br0.cif.gz | 134.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7br0.ent.gz | 104.4 KB | Display | PDB format |
PDBx/mmJSON format | 7br0.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/br/7br0 ftp://data.pdbj.org/pub/pdb/validation_reports/br/7br0 | HTTPS FTP |
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-Related structure data
Related structure data | 4ntcS 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
#1: Protein | Mass: 37074.707 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Aspergillus flavus (strain ATCC 200026 / FGSC A1120 / NRRL 3357 / JCM 12722 / SRRC 167) (mold) Gene: AFLA_064480 / Production host: Escherichia coli (E. coli) / References: UniProt: B8NI43 |
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#2: Chemical | ChemComp-FAD / |
#3: Water | ChemComp-HOH / |
Has ligand of interest | N |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.26 Å3/Da / Density % sol: 45.66 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: PEG 6000, MES, Lithium chloride |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: Photon Factory / Beamline: BL-17A / Wavelength: 0.98 Å |
Detector | Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: May 26, 2018 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.98 Å / Relative weight: 1 |
Reflection | Resolution: 2→19.59 Å / Num. obs: 23864 / % possible obs: 99.8 % / Redundancy: 12.8 % / CC1/2: 0.999 / Rmerge(I) obs: 0.101 / Rrim(I) all: 0.106 / Net I/σ(I): 20.61 |
Reflection shell | Resolution: 2→2.07 Å / Rmerge(I) obs: 0.661 / Num. unique obs: 2298 / CC1/2: 0.936 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 4NTC Resolution: 2.003→19.586 Å / SU ML: 0.2 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 19.69
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.003→19.586 Å
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Refine LS restraints |
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LS refinement shell |
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