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- PDB-9eno: Crystal structure of ComplemEnT1.4 (CEnT1.4), an engineered photo... -
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Open data
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Basic information
Entry | Database: PDB / ID: 9eno | |||||||||||||||||||||
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Title | Crystal structure of ComplemEnT1.4 (CEnT1.4), an engineered photoenzyme for selective [2+2]-cycloadditions | |||||||||||||||||||||
![]() | Diisopropyl-fluorophosphatase | |||||||||||||||||||||
![]() | BIOSYNTHETIC PROTEIN / photoenzyme / [2+2]-cyclase / artificial enzyme | |||||||||||||||||||||
Function / homology | ![]() diisopropyl-fluorophosphatase / diisopropyl-fluorophosphatase activity / calcium ion binding Similarity search - Function | |||||||||||||||||||||
Biological species | ![]() | |||||||||||||||||||||
Method | ![]() ![]() ![]() | |||||||||||||||||||||
![]() | Hardy, F.J. / Crawshaw, R.C. / Green, A.P. | |||||||||||||||||||||
Funding support | European Union, ![]() ![]()
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![]() | ![]() Title: Photosensitizer Repositioning Affords an Enantiocomplementary Enzyme for [2 + 2]-Cycloadditions. Authors: Sun, C. / Kohn, A.R. / Smithson, R. / Hardy, F.J. / Trimble, J.S. / Cao, Y. / Johannissen, L.O. / Hay, S. / Crawshaw, R. / Green, A.P. | |||||||||||||||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 303.6 KB | Display | ![]() |
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PDB format | ![]() | 199.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 465.1 KB | Display | ![]() |
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Full document | ![]() | 468.4 KB | Display | |
Data in XML | ![]() | 33.2 KB | Display | |
Data in CIF | ![]() | 46 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Similar structure data | Similarity search - Function & homology ![]() |
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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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Unit cell |
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Components
#1: Protein | Mass: 36585.496 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() #2: Chemical | #3: Chemical | #4: Chemical | ChemComp-PGE / | #5: Water | ChemComp-HOH / | Has ligand of interest | Y | Has protein modification | Y | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 1.96 Å3/Da / Density % sol: 37.34 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 2.0 M ammonium sulphate, 0.2 M sodium chloride, 0.1 M sodium cacodylate Temp details: humidified cabinet |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Sep 30, 2023 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9763 Å / Relative weight: 1 |
Reflection | Resolution: 1.73→51.91 Å / Num. obs: 59053 / % possible obs: 98.97 % / Redundancy: 6.9 % / Biso Wilson estimate: 24.07 Å2 / CC1/2: 0.993 / Rmerge(I) obs: 0.1659 / Net I/σ(I): 6.98 |
Reflection shell | Resolution: 1.73→1.792 Å / Rmerge(I) obs: 2.152 / Mean I/σ(I) obs: 0.41 / Num. unique obs: 5851 / CC1/2: 0.459 / % possible all: 92.25 |
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Processing
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Refinement | Method to determine structure: ![]() Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 28.49 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.73→51.91 Å
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Refine LS restraints |
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LS refinement shell |
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