BMRB Entry 18199
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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/BMR18199
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Title: Structural Basis for Bifunctional Zn(II) Macrocyclic Complex Recognition of Thymine Bulges in DNA. Structure of a Thymine bulge. PubMed: 22507054
Deposition date: 2012-01-23 Original release date: 2012-05-08
Authors: Morrow, Janet; Fountain, Matthew; del Mundo, Imee Marie; Siter, Kevin
Citation: Del Mundo, Imee Marie A; Siters, Kevin; Fountain, Matthew; Morrow, Janet. "Structural Basis for Bifunctional Zinc(II) Macrocyclic Complex Recognition of Thymine Bulges in DNA." Inorg. Chem. 51, 5444-5457 (2012).
Assembly members:
DNA_1, polymer, 12 residues, 3664.409 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: GGCCGCAGTGCC
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 55 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | DNA_1 | 1 |
Entities:
Entity 1, DNA_1 12 residues - 3664.409 Da.
| 1 | DG | DG | DC | DC | DG | DC | DA | DG | DT | DG | ||||
| 2 | DC | DC |
Samples:
sample_1: DNA_1 1.8 mM; D2O 100%; NaCl 0.1 M; HEPES 0.02 M
sample_2: DNA_1 1.8 mM; H2O 90%; D2O 10%; NaCl 0.1 M; HEPES 0.02 M
sample_conditions_1: ionic strength: 0.1 M; pD: 7.9; pressure: 1 atm; temperature: 273 K
sample_conditions_2: ionic strength: 0.1 M; pD: 7.9; pressure: 1 atm; temperature: 288 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_2 |
Software:
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - geometry optimization
SPARKY v3.14, Goddard - chemical shift assignment, data analysis
NMR spectrometers:
- Varian INOVA 500 MHz