BMRB Entry 34735
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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/BMR34735
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Title: Dimeric i-motif from 2'Farabinocytidine-modified TC5 PubMed: 36797370
Deposition date: 2022-05-25 Original release date: 2023-02-21
Authors: Garavis, M.; El Khoury, R.; Damha, M.; Gonzalez, C.
Citation: El-Khoury, Roberto; Macaluso, Veronica; Hennecker, Christopher; Mittermaier, Anthony; Orozco, Modesto; Gonzalez, Carlos; Garavis, Miguel; Damha, Masad. "i-Motif folding intermediates with zero-nucleotide loops are trapped by 2'-fluoroarabinocytidine via F...H and O...H hydrogen bonds" Commun. Chem. 6, 31-31 (2023).
Assembly members:
entity_1, polymer, 6 residues, 1795.099 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: TXXXXX
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 19F chemical shifts | 10 |
| 1H chemical shifts | 116 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
| 2 | unit_2 | 1 |
Entities:
Entity 1, unit_1 6 residues - 1795.099 Da.
| 1 | DT | CFL | CFL | CFL | CFL | CFL |
Samples:
sample_1: NaPi 10 mM
sample_conditions_1: ionic strength: 10 mM; pH: 5.0; pressure: 1 atm; temperature: 278 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-19F HOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRFAM-SPARKY, Lee W, Tonelli M, Markley JL. - chemical shift assignment, peak picking
TopSpin, Bruker Biospin - collection
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
Amber, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement
NMR spectrometers:
- Bruker AVANCE NEO 600 MHz
- Bruker AVANCE III HD 600 MHz