1JDG
Solution Structure of a Trans-Opened (10S)-dA Adduct of (+)-(7S,8R,9S,10R)-7,8-Dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene in a fully Complementary DNA Duplex
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | 2mM DNA | 0.1M | 6.8 | 278 | |||
| 2 | TOCSY | 2mM DNA | 0.1M | 6.8 | 278 | |||
| 3 | ROESY | 2mM DNA | 0.1M | 6.8 | 278 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | VXRS | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| Simulated Annealing, Restraint Molecular Dynamics, Relaxation Matrix Analysis | Discover | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | |
| Conformers Calculated Total Number | 11 |
| Conformers Submitted Total Number | 1 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | Discover | 3.0 | Weiner, S. |
| 2 | processing | Felix | 2000 | |
| 3 | iterative matrix relaxation | IRMA | 2000 | |
| 4 | data analysis | Insight II | ||
