1AG5
THE SOLUTION STRUCTURE OF AN AFLATOXIN B1 EPOXIDE ADDUCT AT THE N7 POSITION OF GUANINE OPPOSITE AN ADENINE IN THE COMPLEMENTARY STRAND OF AN OLIGODEOXYNUCLEOTIDE DUPLEX, NMR, MINIMIZED AVERAGE STRUCTURE
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | 6.9 | 278 | |||||
| 2 | 2QF-COSY | 6.9 | 278 | |||||
| 3 | AND TOCSY | 6.9 | 278 | |||||
| 4 | : NOESY | 6.9 | 278 | |||||
| 5 | 2QF-COSY | 6.9 | 278 | |||||
| 6 | AND | 6.9 | 278 | |||||
| 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 | ||
