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- PDB-1kci: Crystal Structure of 9-amino-N-[2-(4-morpholinyl)ethyl]-4-acridin... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1kci | ||||||||||||||||||
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Title | Crystal Structure of 9-amino-N-[2-(4-morpholinyl)ethyl]-4-acridinecarboxamide Bound to d(CGTACG)2 | ||||||||||||||||||
![]() | 5'-D(*![]() DNA / intercalator / aminoacridinecarboxamide | Function / homology | Chem-DRC / DNA | ![]() Method | ![]() ![]() Adams, A. / Guss, J.M. / Denny, W.A. / Wakelin, L.P.G. | ![]() ![]() Title: Crystal structure of 9-amino-N-[2-(4-morpholinyl)ethyl]-4-acridinecarboxamide bound to d(CGTACG)2: implications for structure-activity relationships of acridinecarboxamide topoisomerase poisons. Authors: Adams, A. / Guss, J.M. / Denny, W.A. / Wakelin, L.P. History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 15.5 KB | Display | ![]() |
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PDB format | ![]() | 8.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 957.6 KB | Display | ![]() |
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Full document | ![]() | 961.9 KB | Display | |
Data in XML | ![]() | 3.6 KB | Display | |
Data in CIF | ![]() | 4.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Similar structure data | |
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Other databases |
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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: 1809.217 Da / Num. of mol.: 1 / Source method: obtained synthetically | ||
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#2: Chemical | #3: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.75 Å3/Da / Density % sol: 55.25 % | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Crystal grow | Temperature: 285 K / Method: vapor diffusion, sitting drop / pH: 6 Details: cacodylate, spermine, KCl, MgCl2, MPD, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 285K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Components of the solutions |
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Crystal grow | *PLUS | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 110 K |
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Diffraction source | Source: ![]() |
Detector | Type: RIGAKU RAXIS II / Detector: IMAGE PLATE / Date: Aug 1, 2000 / Details: focusing mirror |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 1.8→40 Å / Num. all: 1951 / Num. obs: 1951 / % possible obs: 99.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 7.7 % / Rsym value: 0.094 / Net I/σ(I): 21.5 |
Reflection shell | Resolution: 1.8→1.86 Å / Redundancy: 6.6 % / Mean I/σ(I) obs: 5 / Num. unique all: 195 / Rsym value: 0.35 / % possible all: 100 |
Reflection | *PLUS Lowest resolution: 40 Å / Num. obs: 1955 / Num. measured all: 30670 / Rmerge(I) obs: 0.094 |
Reflection shell | *PLUS % possible obs: 100 % / Rmerge(I) obs: 0.351 |
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Processing
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Refinement | Method to determine structure: ISOMORPHOUS Starting model: NDB entry DD0015 Resolution: 1.8→40 Å / Isotropic thermal model: isotropic / Cross valid method: Rfree / σ(F): 0 / σ(I): 0 / Stereochemistry target values: SHELX 2000 DNA dictioary
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Displacement parameters | Biso mean: 28 Å2 | ||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.8→40 Å
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Software | *PLUS Name: SHELXL-97 / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS Highest resolution: 1.8 Å / Lowest resolution: 40 Å / σ(F): 0 | ||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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