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Open data
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Basic information
Entry | Database: PDB / ID: 7kjg | ||||||
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Title | F96M epi-isozizaene synthase: complex with 3 Mg2+ and BTAC | ||||||
![]() | epi-isozizaene synthase | ||||||
![]() | LYASE / terpene cyclase / complex / bisphosphonate inhibitor / risedronate | ||||||
Function / homology | ![]() epi-isozizaene synthase / epi-isozizaene synthase activity / Lyases; Carbon-oxygen lyases; Acting on phosphates / terpene synthase activity / lyase activity / metal ion binding Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Ronnebaum, T.A. / Gardner, S.M. / Christianson, D.W. | ||||||
Funding support | ![]()
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![]() | ![]() Title: An Aromatic Cluster in the Active Site of epi -Isozizaene Synthase Is an Electrostatic Toggle for Divergent Terpene Cyclization Pathways. Authors: Ronnebaum, T.A. / Gardner, S.M. / 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 | ![]() | 183.5 KB | Display | ![]() |
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PDB format | ![]() | 117.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 807.1 KB | Display | ![]() |
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Full document | ![]() | 807 KB | Display | |
Data in XML | ![]() | 15.4 KB | Display | |
Data in CIF | ![]() | 22.5 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 7kj8C ![]() 7kj9C ![]() 7kjdC ![]() 7kjeC ![]() 7kjfC ![]() 3kb9S S: Starting model for refinement 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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1 |
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Unit cell |
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Components
-Protein , 1 types, 1 molecules A
#1: Protein | Mass: 43700.035 Da / Num. of mol.: 1 / Mutation: F96M Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() References: UniProt: A0A6M9XZI2, UniProt: Q9K499*PLUS, epi-isozizaene synthase |
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-Non-polymers , 6 types, 206 molecules ![](data/chem/img/MG.gif)
![](data/chem/img/POP.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/BTM.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/POP.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/BTM.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | #3: Chemical | ChemComp-POP / | #4: Chemical | ChemComp-SO4 / | #5: Chemical | ChemComp-BTM / | #6: Chemical | ChemComp-GOL / | #7: Water | ChemComp-HOH / | |
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-Details
Has ligand of interest | Y |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.06 Å3/Da / Density % sol: 40.4 % |
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Crystal grow | Temperature: 294 K / Method: vapor diffusion, sitting drop Details: 0.08 mM Bis-Tris, pH 5.5, 0.02 mM Bis-Tris, pH 7.5, 0.2 M ammonium sulfate, 30% PEG3350, 0.01 M beta-nicotinamide adenine dinucleotide hydrate |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Mar 4, 2020 |
Radiation | Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.98 Å / Relative weight: 1 |
Reflection | Resolution: 1.3→46.95 Å / Num. obs: 84334 / % possible obs: 96.3 % / Redundancy: 3.4 % / Biso Wilson estimate: 11.5 Å2 / CC1/2: 0.995 / Net I/σ(I): 6.3 |
Reflection shell | Resolution: 1.3→1.32 Å / Num. unique obs: 14394 / CC1/2: 0.571 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB entry 3KB9 Resolution: 1.3→45.11 Å / SU ML: 0.1389 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 20.0942 / Stereochemistry target values: GeoStd + Monomer Library
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 16.01 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.3→45.11 Å
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Refine LS restraints |
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LS refinement shell |
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