SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D TOCSY | 2-3mM [Tyr3]Octreotate; DMSO | DMSO-d6 | ambient | 298 | |||
| 2 | 2D NOESY | 2-3mM [Tyr3]Octreotate; DMSO | DMSO-d6 | ambient | 298 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DPX | 400 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing, torsion angle dynamics | The calculated structures have been calculated using 154 NOE-derived constraints extracted from NOESY spectra acquired using 400 ms of mixing time. | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 400 |
| Conformers Submitted Total Number | 21 |
| Representative Model | 1 (minimized average structure) |
| Additional NMR Experimental Information | |
|---|---|
| Details | This structure was determined using standard 2D homonuclear techniques. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | 2.6 | Bruker |
| 2 | data analysis | XEASY | 1.3 | Eccles, C.; Guntert, P.; Billeter, M.; Wuthrich, K. |
| 3 | structure solution | DYANA | 1.5 | Guntert, P.; Mumenthaler, C.; Wuthrich, K. |
| 4 | refinement | Amber | 5 | Pearlman, D.A.; Case, D.A.; Caldwell, J.W.; Ross, W.S.; Cheatham, T.E.; Ferguson, D.M.; Seibel, G.L.; Singh, U.C.; Weiner, P.K.; Kollman, P.A. |
