+Open data
-Basic information
Entry | Database: PDB / ID: 6zxu | ||||||
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Title | Catabolic reductive dehalogenase NpRdhA, N-terminally tagged. | ||||||
Components | Oxidoreductase, NAD-binding/iron-sulfur cluster-binding protein | ||||||
Keywords | OXIDOREDUCTASE / reductive dehalogenase / B12 / iron-sulfur | ||||||
Function / homology | Function and homology information | ||||||
Biological species | Nitratireductor pacificus pht-3B (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.73 Å | ||||||
Authors | Leys, D. / Halliwell, T. | ||||||
Funding support | United Kingdom, 1items
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Citation | Journal: Microorganisms / Year: 2020 Title: Catabolic Reductive Dehalogenase Substrate Complex Structures Underpin Rational Repurposing of Substrate Scope. Authors: Halliwell, T. / Fisher, K. / Payne, K.A.P. / Rigby, S.E.J. / Leys, D. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6zxu.cif.gz | 452.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6zxu.ent.gz | 362.2 KB | Display | PDB format |
PDBx/mmJSON format | 6zxu.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/zx/6zxu ftp://data.pdbj.org/pub/pdb/validation_reports/zx/6zxu | HTTPS FTP |
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-Related structure data
Related structure data | 6zxxC 6zy0C 6zy1C 4rasS 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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Unit cell |
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Components on special symmetry positions |
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Noncrystallographic symmetry (NCS) | NCS domain:
NCS domain segments:
NCS ensembles :
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-Components
-Protein , 1 types, 3 molecules ABC
#1: Protein | Mass: 79722.570 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Nitratireductor pacificus pht-3B (bacteria) Gene: NA2_14372 / Production host: Bacillus megaterium (bacteria) / References: UniProt: K2MB66 |
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-Non-polymers , 5 types, 1778 molecules
#2: Chemical | ChemComp-SF4 / #3: Chemical | #4: Chemical | #5: Chemical | #6: Water | ChemComp-HOH / | |
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-Details
Has ligand of interest | Y |
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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: 3.49 Å3/Da / Density % sol: 64.71 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, sitting drop Details: 0.1 M Bis-Tris propane (pH 8.5), 0.2 M sodium nitrate and 20% w/v PEG3350 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9763 Å |
Detector | Type: DECTRIS PILATUS3 R CdTe 300K / Detector: PIXEL / Date: Nov 25, 2018 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9763 Å / Relative weight: 1 |
Reflection | Resolution: 1.73→121.7 Å / Num. obs: 201357 / % possible obs: 93 % / Redundancy: 3.3 % / CC1/2: 1 / Rrim(I) all: 0.104 / Net I/σ(I): 8.7 |
Reflection shell | Resolution: 1.73→1.91 Å / Redundancy: 2.3 % / Num. unique obs: 10067 / CC1/2: 0.5 / Rrim(I) all: 0.873 / % possible all: 58 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 4RAS Resolution: 1.73→121.69 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.951 / SU B: 2.222 / SU ML: 0.069 / Cross valid method: THROUGHOUT / ESU R: 0.13 / ESU R Free: 0.122 / 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: 27.921 Å2
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Refinement step | Cycle: 1 / Resolution: 1.73→121.69 Å
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Refine LS restraints |
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