+Open data
-Basic information
Entry | Database: PDB / ID: 6h43 | ||||||
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Title | Flavin-dependent Tryptophan 6-halogenase Thal | ||||||
Components | Tryptophan 6-halogenase Thal | ||||||
Keywords | FLAVOPROTEIN / tryptophan halogenase / ThdH | ||||||
Function / homology | Function and homology information | ||||||
Biological species | Streptomyces albogriseolus (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.2 Å | ||||||
Authors | Moritzer, A. / Minges, H. / Frese, M. / Sewald, N. / Niemann, H.H. | ||||||
Citation | Journal: J. Biol. Chem. / Year: 2019 Title: Structure-based switch of regioselectivity in the flavin-dependent tryptophan 6-halogenase Thal. Authors: Moritzer, A.C. / Minges, H. / Prior, T. / Frese, M. / Sewald, N. / Niemann, H.H. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6h43.cif.gz | 229.6 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6h43.ent.gz | 182.7 KB | Display | PDB format |
PDBx/mmJSON format | 6h43.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 6h43_validation.pdf.gz | 461.4 KB | Display | wwPDB validaton report |
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Full document | 6h43_full_validation.pdf.gz | 470.9 KB | Display | |
Data in XML | 6h43_validation.xml.gz | 40.5 KB | Display | |
Data in CIF | 6h43_validation.cif.gz | 57.6 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/h4/6h43 ftp://data.pdbj.org/pub/pdb/validation_reports/h4/6h43 | HTTPS FTP |
-Related structure data
Related structure data | 6h44C 6ib5C 2aqjS 2oamS 2weuS 5hy5S C: citing same article (ref.) 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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2 |
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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS domain:
NCS domain segments: Component-ID: _ / Ens-ID: 1 / Beg auth comp-ID: ASP / Beg label comp-ID: ASP / End auth comp-ID: GLY / End label comp-ID: GLY / Refine code: _ / Auth seq-ID: 2 - 529 / Label seq-ID: 5 - 532
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-Components
#1: Protein | Mass: 60276.984 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptomyces albogriseolus (bacteria) / Gene: thal / Plasmid: pETM-11 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A1E280 #2: Chemical | ChemComp-PO4 / #3: Chemical | ChemComp-GOL / #4: Chemical | ChemComp-K / | #5: Water | ChemComp-HOH / | |
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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: 3.25 Å3/Da / Density meas: 0.13 Mg/m3 / Density % sol: 62.2 % / Description: hexagonal prism |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: reservoir: 0.1 M Tris pH 8.5, 1.5 M K2HPO4/KH2PO4 protein concentration: ~ 15mg/mL drop ratio: 2:1 (P:R) protein buffer: 10 mM Tris pH 7.4, 50 mM NaCl and 1 mM TCEP |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P13 (MX1) / Wavelength: 0.9 Å |
Detector | Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Apr 20, 2017 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9 Å / Relative weight: 1 |
Reflection | Resolution: 2.2→49.89 Å / Num. obs: 79654 / % possible obs: 100 % / Redundancy: 8.5 % / Biso Wilson estimate: 52.9 Å2 / CC1/2: 0.998 / Rrim(I) all: 0.14 / Net I/σ(I): 11.5 |
Reflection shell | Resolution: 2.2→2.26 Å / Redundancy: 8.4 % / Mean I/σ(I) obs: 2 / Num. unique obs: 5887 / CC1/2: 0.634 / Rrim(I) all: 1.841 / % possible all: 100 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 2OAM, 2AQJ, 2WEU, 5HY5 Resolution: 2.2→49.89 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.952 / SU B: 5.531 / SU ML: 0.131 / Cross valid method: THROUGHOUT / ESU R: 0.178 / ESU R Free: 0.162 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 48.75 Å2
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Refinement step | Cycle: 1 / Resolution: 2.2→49.89 Å
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Refine LS restraints |
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