+Open data
-Basic information
Entry | Database: PDB / ID: 7ju0 | |||||||||||||||
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Title | RebH Variant 0S, Tryptamine 7-halogenase with bound tryptamine | |||||||||||||||
Components | Flavin-dependent tryptophan halogenase RebH | |||||||||||||||
Keywords | FLAVOPROTEIN / oxidoreductase / halogenase / flavin / directed evolution | |||||||||||||||
Function / homology | Function and homology information | |||||||||||||||
Biological species | Lentzea aerocolonigenes (bacteria) | |||||||||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.602 Å | |||||||||||||||
Authors | Andorfer, M.C. / Sukumar, N. / Lewis, J.C. | |||||||||||||||
Funding support | United States, 4items
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Citation | Journal: To Be Published Title: Structural and Computational Analysis of Laboratory-Evolved Halogenases Reveals Molecular Details of Site-Selectivity Authors: Andorfer, M.A. / Yang, S. / He, C.Q. / Evans, D. / Girlich, A.M. / Vergara-Coll, J. / Sukumar, N. / Houk, K.N. / Lewis, J.C. | |||||||||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7ju0.cif.gz | 226.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7ju0.ent.gz | 178.6 KB | Display | PDB format |
PDBx/mmJSON format | 7ju0.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ju/7ju0 ftp://data.pdbj.org/pub/pdb/validation_reports/ju/7ju0 | HTTPS FTP |
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-Related structure data
Related structure data | 6p00C 6p2vC 2oa1S S: Starting model for refinement C: citing same article (ref.) |
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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
#1: Protein | Mass: 62513.047 Da / Num. of mol.: 2 / Mutation: N470S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Lentzea aerocolonigenes (bacteria) / Gene: rebH, rbmJ / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q8KHZ8, tryptophan 7-halogenase #2: Chemical | #3: Chemical | #4: Water | ChemComp-HOH / | 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: 3.65 Å3/Da / Density % sol: 66.31 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop Details: 1.3M Na/K phosphate buffer, pH 6.8, Vapor diffusion, hanging drop, temperature 298K |
-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: 0.979 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Aug 21, 2016 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.979 Å / Relative weight: 1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 2.6→50 Å / Num. obs: 52474 / % possible obs: 99.7 % / Redundancy: 6.4 % / Biso Wilson estimate: 52.97 Å2 / Rmerge(I) obs: 0.284 / Rpim(I) all: 0.116 / Rrim(I) all: 0.308 / Χ2: 1.107 / Net I/σ(I): 5.4 / Num. measured all: 335697 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 2OA1 Resolution: 2.602→48.605 Å / SU ML: 0.34 / Cross valid method: THROUGHOUT / σ(F): 1.37 / Phase error: 24.32 / Stereochemistry target values: ML
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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 max: 131.4 Å2 / Biso mean: 55.2093 Å2 / Biso min: 32.68 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 2.602→48.605 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0
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