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- PDB-5imn: Crystal structure of N299A/S303A Aspergillus terreus aristolochen... -
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Open data
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Basic information
Entry | Database: PDB / ID: 5imn | ||||||
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Title | Crystal structure of N299A/S303A Aspergillus terreus aristolochene synthase complexed with (1S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)decahydroquinolizin-5-ium | ||||||
![]() | Aristolochene synthase | ||||||
![]() | LYASE/LYASE INHIBITOR / Lyase / terpene cyclases / LYASE-LYASE INHIBITOR complex | ||||||
Function / homology | ![]() aristolochene synthase / aristolochene synthase activity / small molecule metabolic process / metal ion binding Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Chen, M. / Christianson, D.W. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Probing the Role of Active Site Water in the Sesquiterpene Cyclization Reaction Catalyzed by Aristolochene Synthase. Authors: Chen, M. / Chou, W.K. / Al-Lami, N. / Faraldos, J.A. / Allemann, R.K. / Cane, D.E. / Christianson, D.W. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 263.9 KB | Display | ![]() |
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PDB format | ![]() | 212.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 496.4 KB | Display | ![]() |
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Full document | ![]() | 516.9 KB | Display | |
Data in XML | ![]() | 47.2 KB | Display | |
Data in CIF | ![]() | 65.7 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 5imiC ![]() 5impC ![]() 5in8C ![]() 5ivgC ![]() 4kuxS 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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3 | ![]()
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Unit cell |
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Components
-Protein , 1 types, 4 molecules ABCD
#1: Protein | Mass: 36162.371 Da / Num. of mol.: 4 / Mutation: N299A, S303A Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() |
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-Non-polymers , 5 types, 309 molecules ![](data/chem/img/POP.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/JF1.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/JF1.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-POP / #3: Chemical | ChemComp-MG / #4: Chemical | ChemComp-GOL / | #5: Chemical | ChemComp-JF1 / ( #6: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.12 Å3/Da / Density % sol: 60.63 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, sitting drop / Details: 200 mM NaCl, 100 mM HEPES (pH 7.5), 25% PEG 3350 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Feb 20, 2015 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9792 Å / Relative weight: 1 |
Reflection | Resolution: 2.52→50 Å / Num. obs: 61282 / % possible obs: 99.9 % / Redundancy: 7.8 % / Net I/σ(I): 14.8 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 4KUX Resolution: 2.527→47.532 Å / SU ML: 0.38 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 27.84
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.527→47.532 Å
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Refine LS restraints |
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LS refinement shell |
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