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- PDB-8r8o: Hallucinated de novo TIM barrel with three helical extensions - H... -
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Open data
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Basic information
Entry | Database: PDB / ID: 8r8o | ||||||
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Title | Hallucinated de novo TIM barrel with three helical extensions - HalluTIM3-1 | ||||||
![]() | HalluTIM3-1 | ||||||
![]() | DE NOVO PROTEIN / Hallucination / TIM barrel | ||||||
Function / homology | ACETATE ION![]() | ||||||
Biological species | synthetic construct (others) | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Beck, J. / Shanmugaratnam, S. / Hocker, B. | ||||||
Funding support | 1items
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![]() | ![]() Title: Diversifying de novo TIM barrels by hallucination. Authors: Beck, J. / Shanmugaratnam, S. / Hocker, B. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 149.2 KB | Display | ![]() |
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PDB format | ![]() | 99.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 461.1 KB | Display | ![]() |
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Full document | ![]() | 464.9 KB | Display | |
Data in XML | ![]() | 12.4 KB | Display | |
Data in CIF | ![]() | 16.1 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 8r8nC 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
-Protein , 1 types, 1 molecules A
#1: Protein | Mass: 32024.562 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Production host: ![]() ![]() |
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-Non-polymers , 5 types, 63 molecules ![](data/chem/img/GOL.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/ACT.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/ACT.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | #3: Chemical | #4: Chemical | ChemComp-CL / #5: Chemical | ChemComp-ACT / #6: Water | ChemComp-HOH / | |
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-Details
Has ligand of interest | N |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 20% Glycerol, 1.55M Ammoniumsulfate, 0.08M Sodium acetate pH 4.9 |
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-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Nov 8, 2023 |
Radiation | Monochromator: Oxford-FMB, UK; Si(111) or Si(311); both crystals LN2 cooled, fixed exit Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97625 Å / Relative weight: 1 |
Reflection | Resolution: 2.15→38.23 Å / Num. obs: 40404 / % possible obs: 99.54 % / Redundancy: 39.3 % / Biso Wilson estimate: 67.89 Å2 / CC1/2: 0.999 / CC star: 1 / Rmerge(I) obs: 0.1358 / Rpim(I) all: 0.02208 / Rrim(I) all: 0.1376 / Net I/σ(I): 17.65 |
Reflection shell | Resolution: 2.15→2.227 Å / Redundancy: 41.6 % / Rmerge(I) obs: 5.774 / Mean I/σ(I) obs: 0.46 / Num. unique obs: 3948 / CC1/2: 0.342 / CC star: 0.714 / Rpim(I) all: 0.8997 / Rrim(I) all: 5.845 / % possible all: 95.95 |
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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: 91.96 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.15→38.23 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group | Refine-ID: X-RAY DIFFRACTION / Auth asym-ID: A / Label asym-ID: A
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