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Open data
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Basic information
Entry | Database: PDB / ID: 8h6q | ||||||
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Title | Class I sesquiterpene synthase BCBOT2 (apo) | ||||||
![]() | Presilphiperfolan-8-beta-ol synthase | ||||||
![]() | STRUCTURAL PROTEIN / class I sesquiterpene synthase BCBOT2 (apo) | ||||||
Function / homology | presilphiperfolanol synthase / sesquiterpene synthase activity / sesquiterpene biosynthetic process / farnesyl diphosphate metabolic process / Terpene cyclase-like 2 / Terpene synthase family 2, C-terminal metal binding / Isoprenoid synthase domain superfamily / magnesium ion binding / Presilphiperfolan-8-beta-ol synthase![]() | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Lou, T.T. / Ma, M. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Structural Insights into Three Sesquiterpene Synthases for the Biosynthesis of Tricyclic Sesquiterpenes and Chemical Space Expansion by Structure-Based Mutagenesis. Authors: Lou, T. / Li, A. / Xu, H. / Pan, J. / Xing, B. / Wu, R. / Dickschat, J.S. / Yang, D. / Ma, M. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 300.9 KB | Display | ![]() |
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PDB format | ![]() | 240.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 459.1 KB | Display | ![]() |
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Full document | ![]() | 472.7 KB | Display | |
Data in XML | ![]() | 61.2 KB | Display | |
Data in CIF | ![]() | 93.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 8h4pC ![]() 8h6uC ![]() 8h72C C: citing same article ( |
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Similar structure data | Similarity search - Function & homology ![]() |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 41807.398 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() #2: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.42 Å3/Da / Density % sol: 49.26 % |
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Crystal grow | Temperature: 289 K / Method: vapor diffusion, hanging drop Details: 0.1M MgCl2, 0.1 M Sodium HEPES, 10% w/v PEG 4000, pH 7.5 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: May 20, 2021 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97856 Å / Relative weight: 1 |
Reflection | Resolution: 2→50 Å / Num. obs: 126269 / % possible obs: 99.6 % / Redundancy: 6.9 % / Rmerge(I) obs: 0.13 / Net I/σ(I): 11.8 |
Reflection shell | Resolution: 2→2.04 Å / Rmerge(I) obs: 0.507 / Num. unique obs: 6294 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: Alphafold 2 prediction Resolution: 2→40.7 Å / SU ML: 0.17 / Cross valid method: THROUGHOUT / σ(F): 1.38 / Phase error: 18.05 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2→40.7 Å
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Refine LS restraints |
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LS refinement shell |
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