6KLM
NMR solution structure of Roseltide rT7
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H NOESY | 1.0 mM Roseltide | 90% H2O/10% D2O | 0 mM | 4 | 1 atm | 307 | Bruker AVANCE 800 |
| 2 | 2D 1H-1H TOCSY | 1.0 mM Roseltide | 90% H2O/10% D2O | 0 mM | 4 | 1 atm | 307 | Bruker AVANCE 800 |
| 3 | 2D 1H-1H ROESY | 1.0 mM Roseltide | 90% H2O/10% D2O | 0 mM | 4 | 1 atm | 307 | Bruker AVANCE 800 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | CNS | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 17 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | CNS | Brunger A. T. et.al. | |
| 2 | data analysis | Sparky | Goddard | |
| 3 | processing | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 4 | peak picking | Sparky | Goddard | |
