2MAU
Solution structure of alpha-amylase inhibitor wrightide R1 (wR1) peptide from Wrightia religiosa
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H TOCSY | 1 mM WR1-1, 5 % D2O-2, 95 % H2O-3 | 95% H2O/5% D2O | 0 | 3.3 | ambient | 298 | |
| 2 | 2D 1H-1H NOESY | 1 mM WR1-1, 5 % D2O-2, 95 % H2O-3 | 95% H2O/5% D2O | 0 | 3.3 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | TopSpin | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (fewest violations) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | TopSpin | Bruker Biospin | |
| 2 | processing | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 3 | refinement | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 4 | data analysis | NMRDraw | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 5 | data analysis | NMRspy | Zheng Yu, Xu Yingqi and Yang Daiwen | |
