Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 18781

Title: DNA duplex containing mispair-aligned O6G-heptylene-O6G interstrand cross-link

Authors: Denisov, Alexey; McManus, Francis; Noronha, Anne; Wilds, Christopher

Citation: Denisov, Alexey; McManus, Francis; O'Flaherty, Derek; Noronha, Anne; Wilds, Christopher. "Solution structures of DNA duplexes containing mispair-aligned O4U-heptylene-O4U and O6G-heptylene-O6G interstrand cross-links"  Biochemistry ., .-..

Assembly members:
DNA, polymer, 11 residues, 3373.250 Da.
HEPTANE, non-polymer, 100.202 Da.

Natural source:   Common Name: not available   Taxonomy ID: not available   Superkingdom: not available   Kingdom: not available   Genus/species: not available not available

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Data sets:
Data typeCount
1H chemical shifts88

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Entity Assembly IDEntity NameEntity ID


Entity 1, DNA_1 11 residues - 3373.250 Da.

2   DG

Entity 2, HEPTANE - C7 H16 - 100.202 Da.

1   HP6


sample_1: DNA 1 mM; D2O 100%

sample_2: DNA 1 mM; D2O 10%; H2O 90%

sample_conditions_1: ionic strength: 0.1 M; pH: 7.5; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 0.1 M; pH: 7.5; pressure: 1 atm; temperature: 273 K


NameSampleSample stateSample conditions
2D NOESYsample_1isotropicsample_conditions_1
2D TOCSYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-31P HSQCsample_1isotropicsample_conditions_1
2D NOESYsample_2isotropicsample_conditions_2


CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMRView, Johnson, One Moon Scientific - data analysis

VNMRJ, Varian - collection

NMR spectrometers:

  • Varian Unity Inova 500 MHz
  • Varian Unity Inova 800 MHz
  • Varian VNMRS 500 MHz

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