2JWQ
G-quadruplex recognition by quinacridines: a SAR, NMR and Biological study
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H TOCSY | 1,3 mM G-quadruplex | 90% H2O/10% D2O | 0.1 M KCl and 0.01 M K2HPO4 | 7 | 1 atm | 318 | |
| 2 | 2D DQF-COSY | 1,3 mM G-quadruplex | 90% H2O/10% D2O | 0.1 M KCl and 0.01 M K2HPO4 | 7 | 1 atm | 318 | |
| 3 | 2D 1H-1H NOESY | 1,3 mM G-quadruplex | 90% H2O/10% D2O | 0.1 M KCl and 0.01 M K2HPO4 | 7 | 1 atm | 318 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | UNITYPLUS | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | Discover | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | all calculated structures submitted |
| Conformers Calculated Total Number | 4 |
| Conformers Submitted Total Number | 1 |
| Representative Model | 1 (minimized average structure) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | Discover | 2004.1 | Accelrys Software Inc. |
