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- PDB-4r61: Crystal structure of a rationally designed single-chain protein m... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4r61 | ||||||
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Title | Crystal structure of a rationally designed single-chain protein mimicking a trimeric gp41 N-terminal heptad-repeat region | ||||||
![]() | gp41-based construct covNHR3-ABC | ||||||
![]() | VIRAL PROTEIN / coiled-coil | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() ![]() | ||||||
![]() | Camara-Artigas, A. / Conejero-Lara, F. / Crespillo, S. / Casares, S. | ||||||
![]() | ![]() Title: Single-chain protein mimetics of the N-terminal heptad-repeat region of gp41 with potential as anti-HIV-1 drugs. Authors: Crespillo, S. / Camara-Artigas, A. / Casares, S. / Morel, B. / Cobos, E.S. / Mateo, P.L. / Mouz, N. / Martin, C.E. / Roger, M.G. / El Habib, R. / Su, B. / Moog, C. / Conejero-Lara, F. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 40.5 KB | Display | ![]() |
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PDB format | ![]() | 28 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 418.1 KB | Display | ![]() |
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Full document | ![]() | 419 KB | Display | |
Data in XML | ![]() | 6.9 KB | Display | |
Data in CIF | ![]() | 8.1 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 2xraS S: Starting model for refinement |
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Similar structure data |
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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: 20265.139 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.05 Å3/Da / Density % sol: 40.14 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 4.6 Details: 2 M sodium chloride, 0.1 M sodium acetate trihydrate, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
-Data collection
Diffraction |
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Diffraction source |
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Detector |
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Radiation |
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Radiation wavelength |
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Reflection | Redundancy: 8.6 % / Number: 28217 / Rmerge(I) obs: 0.09 / D res high: 3.1 Å / D res low: 19.8 Å / Num. obs: 3278 / % possible obs: 99.6 / Rejects: 634 | |||||||||||||||||||||
Diffraction reflection shell |
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Reflection | Resolution: 3.1→19.8 Å / Num. all: 5202 / Num. obs: 3278 / % possible obs: 99.6 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 8.6 % / Biso Wilson estimate: 44.52 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 130.8 / Scaling rejects: 634 | |||||||||||||||||||||
Reflection shell | Diffraction-ID: 1,2
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-Phasing
Phasing | Method: ![]() |
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Processing
Software |
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 2XRA Resolution: 3.1→17.803 Å / SU ML: 0.31 / Cross valid method: THROUGHOUT / σ(F): 1.91 / σ(I): 0 / Phase error: 30.83 / 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 | ||||||||||||||||||||||||||||
Displacement parameters | Biso max: 198.97 Å2 / Biso mean: 72.45 Å2 / Biso min: 12.99 Å2 | ||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 3.1→17.803 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 2
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