SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D TOCSY | 2.0mM-3.0mM | DMSO | ambient | 298 | |||
| 2 | 2D NOESY | 2.0mM-3.0mM | DMSO | ambient | 298 | |||
| 3 | 1H-13C HSQC | 2.0mM-3.0mM | DMSO | ambient | 298 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DPX | 400 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics | The models have been determined using 135 NOE-derived distance constraints | 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 | 3.1 | Bruker |
| 2 | processing | XwinNMR | 3.1 | Bruker |
| 3 | data analysis | XEASY | 1.3 | C.Eccles, P.Guntert, M.Billeter, K.Wuthrich |
| 4 | structure solution | DYANA | 1.5 | P.Guntert, C.Mumenthaler, K.Wuthrich |
| 5 | refinement | Amber | 5.0 | D.A.PEARLMAN, D.A.CASE, W.CALDWELL, W.S.ROSS, T.E.CHEATHAM, D.M.FERGUSON, G.L.SEIBEL, U.C.SINGH, P.K.WEINER, P.A.KOLLMAN |
