6AST
NMR and Restrained Molecular Dynamics Determination of the Structure of an Aza-Benzimidazole Derivative Complex with the DNA Minor Groove of an -AAGATA Sequence
Spectrometer
Experimental method: SOLUTION NMR
| Spectrometer ID | Spectrometer maker | Spectrometer model | Spectrometer type | Spectrometer field strength |
| 1 | Bruker | AVANCE | 600 | |
| 2 | Bruker | AVANCE III | 850 |
Experiment
| experiment id | conditions id | solution id | Experiment type |
| 1 | 1 | 1 | 2D 1H-1H NOESY 100MS |
| 10 | 1 | 1 | 2D 1H-1H ROESY |
| 11 | 1 | 1 | 2D 1H-13C HSQC |
| 2 | 1 | 1 | 2D 1H-1H NOESY 100MS |
| 3 | 1 | 1 | 2D 1H-1H NOESY 50MS |
| 4 | 1 | 1 | 2D 1H-1H NOESY 50MS |
| 5 | 1 | 1 | 2D 1H-1H NOESY 300MS |
| 6 | 1 | 1 | 2D 1H-1H TOCSY |
| 7 | 1 | 1 | 2D 1H-1H NOESY 150MS |
| 8 | 1 | 1 | 1D 31P |
| 9 | 1 | 1 | 1H, 31P-correlated 2D |
NMR Sample
| conditions id | NMR sample pH | NMR sample pressure | NMR sample temperature |
| 1 | 6.3 | AMBIENT | 285 |
Conformers
| Conformers Calculated Total Number | 11 |
| Conformers Submitted Total Number | 11 |
