BMRB Entry 34616
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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/BMR34616
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Title: The structure of an i-motif/duplex junction at neutral pH PubMed: 34370473
Deposition date: 2021-04-08 Original release date: 2021-09-01
Authors: Serrano-Chacon, I.; Mir, B.; Escaja, N.; Gonzalez, C.
Citation: Serrano-Chacon, I.; Mir, B.; Escaja, N.; Gonzalez, C.. "Structure of i-Motif/Duplex Junctions at Neutral pH" J. Am. Chem. Soc. 143, 12919-12923 (2021).
Assembly members:
entity_1, polymer, 35 residues, 10583.800 Da.
Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: synthetic construct
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: CXXGTTTXXTCGCGAAGCAT
TCGCGXCCGTTTCCT
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 222 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 35 residues - 10583.800 Da.
| 1 | DC | DNR | DNR | DG | DT | DT | DT | DNR | DNR | DT | ||||
| 2 | DC | DG | DC | DG | DA | DA | DG | DC | DA | DT | ||||
| 3 | DT | DC | DG | DC | DG | DNR | DC | DC | DG | DT | ||||
| 4 | DT | DT | DC | DC | DT |
Samples:
sample_1: I-motif/duplex junction (IDJ) 0.5 mM; sodium phosphate 10 mM; DSS 0.5 % v/v
sample_conditions_1: ionic strength: 10 mM; pH: 7.0; pressure: 1 atm; temperature: 278 K
sample_conditions_2: ionic strength: 10 mM; pH: 7.0; pressure: 1 atm; temperature: 298 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 1H-1H COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H COSY | sample_1 | isotropic | sample_conditions_2 |
Software:
TopSpin, Bruker Biospin - collection, processing
Sparky, Goddard - chemical shift assignment
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
Amber, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement
3DNA, Lu and Olson - data analysis
MOLMOL, Koradi, Billeter and Wuthrich - data analysis
NMR spectrometers:
- Bruker AVANCE III 600 MHz