6AX2
Solution structure of Magi3 a specific insect toxin from the spider Macrothele gigas
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D DQF-COSY | 1 mM NA- Magi3 | 95% H2O/5% D2O | 6.5 | 1 atm | 297 | Varian INOVA 500 | |
| 2 | 2D 1H-1H TOCSY | 1 mM NA- Magi3 | 95% H2O/5% D2O | 6.5 | 1 atm | 297 | Varian INOVA 500 | |
| 3 | 2D 1H-1H NOESY | 1 mM NA- Magi3 | 95% H2O/5% D2O | 6.5 | 1 atm | 297 | Varian INOVA 500 | |
| 4 | 2D 1H-1H NOESY | 1 mM NA- Magi3 | 95% H2O/5% D2O | 6.5 | 1 atm | 297 | Varian INOVA 500 | |
| 8 | 2D 1H-1H TOCSY | 1 mM NA- Magi3 | 95% H2O/5% D2O | 6.5 | 1 atm | 297 | Bruker AVANCE III 700 | |
| 7 | 2D 1H-1H NOESY | 1 mM NA- Magi3 | 95% H2O/5% D2O | 6.5 | 1 atm | 297 | Bruker AVANCE III 700 | |
| 6 | 2D 1H-1H NOESY | 1 mM NA- Magi3 | 95% H2O/5% D2O | 6.5 | 1 atm | 297 | Bruker AVANCE III 700 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 500 |
| 2 | Bruker | AVANCE III | 700 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | Amber | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 12 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | Amber | 9 | Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman |
| 2 | structure calculation | CYANA | 2.1 | Guntert, Mumenthaler and Wuthrich |
| 3 | chemical shift assignment | CARA | 1.5 | Keller and Wuthrich |
| 4 | peak picking | CYANA | 2.1 | Guntert, Mumenthaler and Wuthrich |
| 5 | processing | NMRPipe | 2014 | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax |
