Intramolecular higher-order packing of parallel quadruplexes comprising a G:G:G:G tetrad and a G(:A):G(:A):G(:A):G heptad of GGA triplet repeat DNA
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 1mM DNA; 10mM sodium phosphate buffer; 30mM KCl | 95% H2O/5% D2O | 6.5 | ambient | 275 | ||
| 2 | 2D NOESY | 1mM DNA; 10mM sodium phosphate buffer; 30mM KCl | 100% D2O | 6.5 | ambient | 298 | ||
| 3 | 2D TOCSY | 1mM DNA; 10mM sodium phosphate buffer; 30mM KCl | 100% D2O | 6.5 | ambient | 298 | ||
| 4 | DQF-COSY | 1mM DNA; 10mM sodium phosphate buffer; 30mM KCl | 100% D2O | 6.5 | ambient | 298 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 800 |
| 2 | Bruker | DRX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | X-PLOR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | X-PLOR | 3.851 | Brunger |
| 2 | refinement | X-PLOR | 3.851 | |
