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- PDB-3rng: Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase T201S... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3rng | ||||||
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Title | Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase T201S/W167E Double Mutant | ||||||
![]() | (Toluene o-xylene monooxygenase ...) x 3 | ||||||
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Function / homology | ![]() oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen / : / ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Gucinski, G. / Song, W.J. / Lippard, S.J. / Sazinsky, M.H. | ||||||
![]() | ![]() Title: Tracking a defined route for O2 migration in a dioxygen-activating diiron enzyme. Authors: Song, W.J. / Gucinski, G. / Sazinsky, M.H. / Lippard, S.J. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 193.5 KB | Display | ![]() |
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PDB format | ![]() | 152.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 3rn9C ![]() 3rnaC ![]() 3rnbC ![]() 3rncC ![]() 3rneC ![]() 3rnfC ![]() 2incS C: citing same article ( S: Starting model for refinement |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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1 | ![]()
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2 |
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Unit cell |
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Components
-Toluene o-xylene monooxygenase ... , 3 types, 3 molecules ABC
#1: Protein | Mass: 57715.586 Da / Num. of mol.: 1 / Mutation: T201S,W167E Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() References: UniProt: Q6IV66, ![]() |
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#2: Protein | Mass: 38381.059 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() References: UniProt: Q6IV62, ![]() |
#3: Protein | Mass: 9986.430 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() References: UniProt: Q6IV65, ![]() |
-Non-polymers , 3 types, 50 molecules ![](data/chem/img/FE.gif)
![](data/chem/img/OH.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/OH.gif)
![](data/chem/img/HOH.gif)
#4: Chemical | ![]() #5: Chemical | ![]() #6: Water | ChemComp-HOH / | ![]() |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.1 Å3/Da / Density % sol: 60.3 % |
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Crystal grow![]() | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 100 mM HEPES, 2.1 mM ammonium sulfate, 2% PEG400, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Aug 30, 2010 |
Radiation | Monochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.8→45.658 Å / Num. all: 29390 / Num. obs: 29390 / % possible obs: 96.6 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 6.8 % / Rsym value: 0.101 / Net I/σ(I): 26.2 |
Reflection shell | Resolution: 2.8→2.88 Å / Mean I/σ(I) obs: 4.6 / Rsym value: 0.423 / % possible all: 97.9 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: PDB ENTRY 2INC Resolution: 2.81→45.658 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.899 / SU B: 14.734 / SU ML: 0.285 / Cross valid method: THROUGHOUT / ESU R Free: 0.378 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 52.299 Å2
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Refinement step | Cycle: LAST / Resolution: 2.81→45.658 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.806→2.879 Å / Total num. of bins used: 20
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