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Open data
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Basic information
Entry | Database: PDB / ID: 3rmk | ||||||
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Title | Toluene 4 monooxygenase H with 4-bromophenol | ||||||
![]() | (Toluene-4-monooxygenase system protein ...) x 3 | ||||||
![]() | OXIDOREDUCTASE / Aromatic Hydrocarbon Catabolism / Iron / Multi-Component Monooxygenase / Diiron | ||||||
Function / homology | ![]() toluene 4-monooxygenase / toluene 4-monooxygenase activity / toluene catabolic process / metal ion binding Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() ![]() | ||||||
![]() | Bailey, L.J. / McCoy, J.G. / Phillips Jr., G.N. / Fox, B.G. | ||||||
![]() | ![]() Title: Crystallographic analysis of active site contributions to regiospecificity in the diiron enzyme toluene 4-monooxygenase. Authors: Bailey, L.J. / Acheson, J.F. / McCoy, J.G. / Elsen, N.L. / Phillips Jr., G.N. / Fox, B.G. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 407.4 KB | Display | ![]() |
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PDB format | ![]() | 324.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 495.7 KB | Display | ![]() |
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Full document | ![]() | 509 KB | Display | |
Data in XML | ![]() | 77.4 KB | Display | |
Data in CIF | ![]() | 114.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 3q14C ![]() 3q2aC ![]() 3q3mC ![]() 3q3nC ![]() 3q3oC ![]() 3ri7C C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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2 | ![]()
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Unit cell |
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Components on special symmetry positions |
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Components
-Toluene-4-monooxygenase system protein ... , 3 types, 6 molecules ADBECF
#1: Protein | Mass: 57322.230 Da / Num. of mol.: 2 / Fragment: Residues 2-493 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() References: UniProt: Q00456, Oxidoreductases; Acting on paired donors, with incorporation or reduction of molecular oxygen; With NADH or NADPH as one donor, and incorporation of one atom of oxygen into the other donor #2: Protein | Mass: 36045.449 Da / Num. of mol.: 2 / Fragment: Residues 2-307 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() References: UniProt: Q00460, Oxidoreductases; Acting on paired donors, with incorporation or reduction of molecular oxygen; With NADH or NADPH as one donor, and incorporation of one atom of oxygen into the other donor #3: Protein | Mass: 9469.793 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() References: UniProt: Q00457, Oxidoreductases; Acting on paired donors, with incorporation or reduction of molecular oxygen; With NADH or NADPH as one donor, and incorporation of one atom of oxygen into the other donor |
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-Non-polymers , 5 types, 1596 molecules ![](data/chem/img/FE.gif)
![](data/chem/img/BML.gif)
![](data/chem/img/CA.gif)
![](data/chem/img/PGE.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/BML.gif)
![](data/chem/img/CA.gif)
![](data/chem/img/PGE.gif)
![](data/chem/img/HOH.gif)
#4: Chemical | ChemComp-FE / #5: Chemical | ChemComp-BML / #6: Chemical | ChemComp-CA / #7: Chemical | #8: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.04 Å3/Da / Density % sol: 39.78 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6 Details: Protein Solution (0.1 Calcium Chloride, 15% MePEG 2K, 10 mM 4-bromophenol, 0.1 M Hepes, 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: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jun 7, 2010 / Details: mirrors and beryllium lenses |
Radiation | Monochromator: C(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97857 Å / Relative weight: 1 |
Reflection | Resolution: 1.95→43 Å / Num. all: 123902 / Num. obs: 123099 / % possible obs: 99.4 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 |
-Phasing
Phasing | Method: ![]() |
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Processing
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Refinement | Method to determine structure: ![]() 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 max: 138.93 Å2 / Biso mean: 15.2345 Å2 / Biso min: 2.83 Å2
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Refinement step | Cycle: LAST / Resolution: 1.95→43 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.95→1.999 Å / Total num. of bins used: 20
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