THE SOLUTION NMR STRUCTURE OF THE C10R ADDUCT OF BENZO[A]PYRENE-DIOL-EPOXIDE AT THE N6 POSITION OF ADENINE OF AN 11 BASE-PAIR OLIGONUCLEOTIDE SEQUENCE CODING FOR AMINO ACIDS 60-62 OF THE PRODUCT OF THE N-RAS PROTOONCOGENE, MINIMIZED AVERAGE STRUCTURE
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | 6.9 | 293 | |||||
| 2 | 2QF-COSY | 6.9 | 293 | |||||
| 3 | AND TOCSY | 6.9 | 293 | |||||
| 4 | : NOESY | 6.9 | 293 | |||||
| 5 | 2QF-COSY | 6.9 | 293 | |||||
| 6 | AND | 6.9 | 293 | |||||
| 7 | H | 6.9 | 293 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX500 | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| NOE-RESTRAINED MOLECULAR DYNAMICS/SIMULATED ANNEALING | REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | THIS STRUCTURE PROVIDED THE BEST-FIT FOR THE NOE DATA BASED ON THE RELAXATION MATRIX ANALYSIS USING CORMA. |
| Conformers Calculated Total Number | 1 |
| Conformers Submitted Total Number | 1 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.1 | BRUNGER |
| 2 | structure solution | Felix | ||
| 3 | structure solution | X-PLOR | ||
| 4 | structure solution | MARDIGRAS | ||
| 5 | structure solution | CORMA | ||
