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- PDB-4whs: 4-fluorocatechol bound to Protocatechuate 3,4-dioxygenase (pseudo... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4whs | |||||||||
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Title | 4-fluorocatechol bound to Protocatechuate 3,4-dioxygenase (pseudomonas putida) at pH 8.5 | |||||||||
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![]() | OXIDOREDUCTASE / dioxygen activation / non-heme iron / intradiol dioxygenase / aromatic ring cleavage / catalytic intermediates | |||||||||
Function / homology | ![]() protocatechuate 3,4-dioxygenase / protocatechuate 3,4-dioxygenase activity / 3,4-dihydroxybenzoate catabolic process / beta-ketoadipate pathway / ferric iron binding Similarity search - Function | |||||||||
Biological species | ![]() | |||||||||
Method | ![]() ![]() ![]() | |||||||||
![]() | Knoot, C.J. / Purpero, V.M. / Lipscomb, J.D. | |||||||||
Funding support | ![]()
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![]() | ![]() Title: Crystal structures of alkylperoxo and anhydride intermediates in an intradiol ring-cleaving dioxygenase. Authors: Knoot, C.J. / Purpero, V.M. / Lipscomb, J.D. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 591 KB | Display | ![]() |
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PDB format | ![]() | 484.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 529.5 KB | Display | ![]() |
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Full document | ![]() | 545.6 KB | Display | |
Data in XML | ![]() | 62.5 KB | Display | |
Data in CIF | ![]() | 92.1 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4whoC ![]() 4whpC ![]() 4whqC ![]() 4whrC ![]() 3t63S 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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Unit cell |
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Components on special symmetry positions |
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Components
-Protein , 1 types, 3 molecules AEC
#1: Protein | Mass: 22278.812 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() References: UniProt: P00436, protocatechuate 3,4-dioxygenase |
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-Protocatechuate 3,4-dioxygenase beta ... , 2 types, 3 molecules FBD
#2: Protein | Mass: 26696.287 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() References: UniProt: P00437, protocatechuate 3,4-dioxygenase #3: Protein | | Mass: 26728.287 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() References: UniProt: P00437, protocatechuate 3,4-dioxygenase |
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-Non-polymers , 7 types, 1317 molecules ![](data/chem/img/3N8.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/FE.gif)
![](data/chem/img/BME.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/MUC.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/FE.gif)
![](data/chem/img/BME.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/MUC.gif)
![](data/chem/img/HOH.gif)
#4: Chemical | ChemComp-3N8 / #5: Chemical | ChemComp-SO4 / | #6: Chemical | #7: Chemical | ChemComp-BME / #8: Chemical | #9: Chemical | #10: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.58 Å3/Da / Density % sol: 52.24 % |
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Crystal grow | Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: 1.2 M Ammonium Sulfate, 2.5 mM 2-mercaptoethanol, 100 mM Tris-HCl pH 8.5; 2:1 ratio of well sol. to 40 mg/ml protein solution in drop |
-Data collection
Diffraction | Mean temperature: 100 K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Diffraction source | Source: ![]() ![]() ![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 11, 2014 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.97918 Å / Relative weight: 1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 1.35→50 Å / Num. obs: 309614 / % possible obs: 94.7 % / Redundancy: 5.2 % / Rmerge(I) obs: 0.099 / Rpim(I) all: 0.048 / Rrim(I) all: 0.11 / Χ2: 4.002 / Net I/av σ(I): 33.545 / Net I/σ(I): 12.3 / Num. measured all: 1617767 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1 / Rejects: _
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 3T63 Resolution: 1.35→29.55 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.954 / WRfactor Rfree: 0.1605 / WRfactor Rwork: 0.1324 / FOM work R set: 0.9087 / SU B: 1.306 / SU ML: 0.024 / SU R Cruickshank DPI: 0.0489 / SU Rfree: 0.0475 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.049 / ESU R Free: 0.048 / 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: 1.2 Å / Solvent model: BABINET MODEL WITH MASK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 147.09 Å2 / Biso mean: 19.021 Å2 / Biso min: 9.85 Å2
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Refinement step | Cycle: final / Resolution: 1.35→29.55 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.35→1.387 Å
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