BMRB Entry 18780
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR18780
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Title: DNA duplex containing mispair-aligned O4U-heptylene-O4U interstrand cross-link
Deposition date: 2012-10-11 Original release date: 2015-07-24
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_1_, polymer, 11 residues, 3334.210 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):
DNA_1_: CGAAAXTTTCG
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 89 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | DNA_1 | 1 |
| 2 | DNA_2 | 1 |
| 3 | entity_HP6 | 2 |
Entities:
Entity 1, DNA_1 11 residues - 3334.210 Da.
| 1 | DC | DG | DA | DA | DA | DU | DT | DT | DT | DC | ||||
| 2 | DG |
Entity 2, entity_HP6 - C7 H16 - 100.202 Da.
| 1 | HP6 |
Samples:
sample_1: DNA_1 0.5 mM; D2O 100%
sample_2: DNA_1 0.5 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
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-31P HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D NOESY | sample_2 | isotropic | sample_conditions_2 |
Software:
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