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- PDB-7hj3: PanDDA analysis group deposition -- Crystal structure of ABLE in ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 7hj3 | ||||||
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Title | PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000002941706 | ||||||
![]() | De novo designed ABLE protein | ||||||
![]() | DE NOVO PROTEIN / Protein design / four-helix bundle / apixaban | ||||||
Function / homology | 4-propylbenzenesulfonamide![]() | ||||||
Biological species | synthetic construct (others) | ||||||
Method | ![]() ![]() ![]() ![]() | ||||||
![]() | Correy, G.J. / Fraser, J.S. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Fragment screen against ABLE Authors: Correy, G.J. / Fraser, J.S. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 81.5 KB | Display | ![]() |
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PDB format | ![]() | 65.6 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 437.6 KB | Display | ![]() |
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Full document | ![]() | 439.7 KB | Display | |
Data in XML | ![]() | 10.5 KB | Display | |
Data in CIF | ![]() | 14.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Group deposition
ID | G_1002315 (43 entries) |
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Title | PanDDA analysis group deposition of ABLE fragment screen - Enamine Essential fragment library |
Type | changed state |
Description | ABLE in complex with fragments identified by X-ray diffraction using ALS 8.3.1, SSRL 12-1 and SSRL 12-2 |
-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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Unit cell |
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Components
#1: Protein | Mass: 13817.490 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Details: HIS6 purification tag (MHHHHHHENLYFQ) cleaved with TEV protease Source: (gene. exp.) synthetic construct (others) / Plasmid: pET11a / Production host: ![]() ![]() |
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#2: Chemical | ChemComp-4JE / |
#3: Water | ChemComp-HOH / |
Has ligand of interest | Y |
Has protein modification | N |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.11 Å3/Da / Density % sol: 41.69 % |
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Crystal grow | Temperature: 292 K / Method: vapor diffusion, hanging drop / pH: 5 / Details: 220 mM sodium malonate, 22% PEG 3350 |
-Data collection
Diffraction | Mean temperature: 100 K | ||||||||||||||||||||||||||||||
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Diffraction source | Source: ![]() ![]() ![]() | ||||||||||||||||||||||||||||||
Detector | Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Mar 8, 2023 | ||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 1.11582 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||
Reflection | Resolution: 1.54→47.38 Å / Num. obs: 16308 / % possible obs: 98.4 % / Redundancy: 3.1 % / Biso Wilson estimate: 17.37 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.034 / Rpim(I) all: 0.022 / Rrim(I) all: 0.041 / Net I/σ(I): 18 / Num. measured all: 51237 | ||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Phasing
Phasing | Method: ![]() |
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Processing
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Refinement | Method to determine structure: ![]()
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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 max: 100.75 Å2 / Biso mean: 27.0814 Å2 / Biso min: 6.33 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 1.54→45.29 Å
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 6
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