SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H TOCSY | 50mM sodium phosphate; 240mM [U-2H] DHPC; 54mM [U-2H] DMPC; 6mM [U-2H] DMPG; 90% H2O/10% D2O | 90% H2O/10% D2O | 0.05 | 7.2 | ambient | 298 | |
| 2 | 2D 1H-1H NOESY | 50mM sodium phosphate; 240mM [U-2H] DHPC; 54mM [U-2H] DMPC; 6mM [U-2H] DMPG; 90% H2O/10% D2O | 90% H2O/10% D2O | 0.05 | 7.2 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| molecular dynamics | TopSpin | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 25 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | TopSpin | 2.1 | Bruker Biospin |
| 2 | chemical shift assignment | Sparky | 3.114 | Goddard |
| 3 | peak picking | Sparky | 3.114 | Goddard |
| 4 | structure solution | CYANA | 2.1 | Guntert, Mumenthaler and Wuthrich |
| 5 | refinement | CYANA | Guntert, Mumenthaler and Wuthrich | |
