BMRB Entry 27144
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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/BMR27144
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Title: DNA with compounds
Deposition date: 2017-06-16 Original release date: 2018-10-12
Authors: Chen, Xiang; Walters, Kylie
Citation: Chen, Xiang; Walters, Kylie. "DNA with compounds" Nat. Commun. 9, .-. (2018).
Assembly members:
c-Myc_Pu22, polymer, 22 residues, Formula weight is not available
4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide, non-polymer, 446.462 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: obtained from a collaborator Host organism: N/A
Entity Sequences (FASTA):
c-Myc_Pu22: TGAGGGTGGGTAGGGTGGGT
AA
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 207 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | c-Myc Pu22 | 1 |
| 2 | DC34, 1 | 2 |
| 3 | DC34, 2 | 2 |
Entities:
Entity 1, c-Myc Pu22 22 residues - Formula weight is not available
22 nt of DNA with two compounds
| 1 | DT | DG | DA | DG | DG | DG | DT | DG | DG | DG | ||||
| 2 | DT | DA | DG | DG | DG | DT | DG | DG | DG | DT | ||||
| 3 | DA | DA |
Entity 2, DC34, 1 - C24 H25 F3 N2 O3 - 446.462 Da.
| 1 | 9WP |
Samples:
sample_1: c-Myc Pu22 0.3 mM; Tris, D11, 25 mM; potassium chloride 50 mM
sample_2: c-Myc Pu22 .125 mM; DC34 .25 mM; Tris, D11, 25 mM; potassium chloride 50 mM
sample_3: c-Myc Pu22 .25 mM; DC34 .5 mM; Tris, D11, 25 mM; potassium chloride 50 mM
sample_4: c-Myc Pu22 .25 mM; DC34, selective 13C-labeling, .5 mM; Tris, D11, 25 mM; potassium chloride 50 mM
sample_5: DC34 0.5 mM; Tris, D11, 25 mM; potassium chloride 50 mM
sample_6: c-Myc Pu22 .1 mM; DC340 – .6 mM; Tris, D11, 25 mM; potassium chloride 50 mM
sample_conditions_1: ionic strength: 50 mM; pH: 6.4; pressure: 1 atm; temperature: 298.2 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_3 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_3 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H COSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_3 | isotropic | sample_conditions_1 |
| 2D 1H-1H COSY | sample_3 | isotropic | sample_conditions_1 |
| 3D 13C half-filtered NOESY | sample_4 | isotropic | sample_conditions_1 |
| 2D 1H-1H COSY | sample_5 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_5 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_5 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_5 | isotropic | sample_conditions_1 |
| 2D 1H-13C HMBC | sample_5 | isotropic | sample_conditions_1 |
| 1D 1H | sample_6 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v3.5pl5, Bruker Biospin - collection
NMRPipe v8.9, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
XEASY, Bartels et al. - chemical shift assignment, data analysis, peak picking
MestReNova v11.0, Mestrelab Research - data analysis
NMR spectrometers:
- Bruker Avance 850 MHz
- Bruker Avance 800 MHz
- Bruker Avance 700 MHz