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- PDB-6w42: HIV Integrase core domain in complex with inhibitor 2-(5-methyl-2... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6w42 | ||||||
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Title | HIV Integrase core domain in complex with inhibitor 2-(5-methyl-2-(2-(thiophen-2-yl)ethynyl)-1-benzofuran-3-yl)acetic acid | ||||||
![]() | HIV Integrase catalytic domain | ||||||
![]() | TRANSFERASE/TRANSFERASE INHIBITOR / Inhibitor / HIV Integrase / TRANSFERASE-TRANSFERASE INHIBITOR complex | ||||||
Function / homology | IODIDE ION / Chem-SJY![]() | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Gorman, M.A. / Parker, M.W. | ||||||
![]() | ![]() Title: HIV Integrase core domain in complex with inhibitor (5-methyl-1-benzofuran-3-yl)acetic acid Authors: Gorman, M.A. / Parker, M.W. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 67 KB | Display | ![]() |
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PDB format | ![]() | 51.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 712.9 KB | Display | ![]() |
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Full document | ![]() | 714.5 KB | Display | |
Data in XML | ![]() | 8.4 KB | Display | |
Data in CIF | ![]() | 10.4 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
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Links
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Assembly
Deposited unit | ![]()
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1 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 18005.365 Da / Num. of mol.: 1 / Mutation: Q53E,C56S,G124S,A125T,W131E,V151I,F185K,Q209E Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() | ||||||||
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#2: Chemical | #3: Chemical | ChemComp-IOD / #4: Chemical | ChemComp-SJY / | #5: Water | ChemComp-HOH / | Has ligand of interest | Y | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.06 Å3/Da / Density % sol: 40.22 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: 2.2 M ammonium sulfate, 100 mM potassium iodide |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() |
Detector | Type: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Mar 24, 2015 / Details: AXCO Capillary optics |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2.26→32.76 Å / Num. obs: 7718 / % possible obs: 100 % / Redundancy: 4.4 % / Biso Wilson estimate: 32.2 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.05 / Rpim(I) all: 0.027 / Rrim(I) all: 0.057 / Χ2: 0.75 / Net I/σ(I): 15.3 |
Reflection shell | Resolution: 2.26→2.33 Å / Rmerge(I) obs: 0.181 / Mean I/σ(I) obs: 7.1 / Num. unique obs: 698 / CC1/2: 0.987 / Rpim(I) all: 0.1 / Rrim(I) all: 0.207 / Χ2: 1.11 |
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Processing
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Refinement | Method to determine structure: ![]()
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 39.888 Å2
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Refinement step | Cycle: 1 / Resolution: 2.26→32.78 Å
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Refine LS restraints |
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