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- PDB-8d79: Crystal structure of a four-tetrad, parallel, and Na+ stabilized ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 8d79 | ||||||||||||||||||||||||||||
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Title | Crystal structure of a four-tetrad, parallel, and Na+ stabilized Tetrahymena thermophila telomeric G-quadruplex in complex with N-methyl mesoporphyrin IX | ||||||||||||||||||||||||||||
![]() | DNA (5'-D(*![]() DNA / G-quadruplex / Parallel / four-tetrad | Function / homology | N-METHYLMESOPORPHYRIN / DNA / DNA (> 10) | ![]() Biological species | ![]() ![]() Method | ![]() ![]() ![]() ![]() Chen, E.V. / Beseiso, D. / Yatsunyk, L.A. | Funding support | | ![]()
![]() ![]() Title: Biophysical and structural characterization of telomeric G-quadruplexes from Tetrahymena thermophila in complex with N-Methyl Mesoporphyrin IX Authors: Beseiso, D. / Chen, E.V. / Yatsunyk, L.A. History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 48.1 KB | Display | ![]() |
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PDB format | ![]() | 28.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 796.5 KB | Display | ![]() |
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Full document | ![]() | 797.7 KB | Display | |
Data in XML | ![]() | 3.4 KB | Display | |
Data in CIF | ![]() | 4.1 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 8d78C ![]() 6w9pS S: Starting model for refinement 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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1 |
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Unit cell |
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Components on special symmetry positions |
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Components
#1: DNA chain | Mass: 7655.879 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) ![]() ![]() | ||||||||||
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#2: Chemical | ChemComp-NA / #3: Chemical | ChemComp-MMP / | #4: Chemical | #5: Water | ChemComp-HOH / | Has ligand of interest | N | Nonpolymer details | The authors state that the MPD ligands modelled in the structure are shown to have LINKS to the ...The authors state that the MPD ligands modelled in the structure are shown to have LINKS to the main DNA chain. Rather than removing the MPD to eliminate the LINKS, they have preserved the MPDs in the structure as a part of the crystal packing interaction. It should be noted that the MPD molecules are at symmetry-positions and have a high amount of disorder. | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 1.93 Å3/Da / Density % sol: 34.56 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop Details: Well condition contained 100 mM NaCl, 100 mM NaI, 100 mM NaF, 30% MPD, and 50 mM Na cacodylate pH 6.5 |
-Data collection
Diffraction | Mean temperature: 196 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Feb 12, 2021 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97918 Å / Relative weight: 1 |
Reflection | Resolution: 1.98→32.97 Å / Num. obs: 3905 / % possible obs: 96.2 % / Redundancy: 3.3 % / Biso Wilson estimate: 52.83 Å2 / CC1/2: 0.987 / Rmerge(I) obs: 0.118 / Rpim(I) all: 0.075 / Rrim(I) all: 0.14 / Net I/σ(I): 9.5 |
Reflection shell | Resolution: 1.98→2.03 Å / Redundancy: 2.8 % / Rmerge(I) obs: 0.846 / Mean I/σ(I) obs: 0.8 / Num. unique obs: 689 / CC1/2: 0.836 / Rpim(I) all: 0.599 / % possible all: 73.1 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 6W9P Resolution: 1.99→32.97 Å / SU ML: 0 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 31.4912 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
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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 mean: 77.61 Å2 | ||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.99→32.97 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.99→32.97 Å
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Refinement TLS params. | Method: refined / Origin x: -4.19725759583 Å / Origin y: 7.41567938218 Å / Origin z: 9.3528971543 Å
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Refinement TLS group | Selection details: all |