6KH9
Solution structure of bovine insulin amyloid intermediate-1
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H NOESY | 350 uM Bovine insulin | 20% acetic acid-d4 | 20% Acetic acid-d4 | 1.9 | ambient atm | 298 | Bruker AVANCE III 700 |
| 5 | 2D 1H-1H TOCSY | 350 uM Bovine insulin | 20% acetic acid-d4 | 20% Acetic acid-d4 | 1.9 | ambient atm | 298 | Bruker AVANCE III 700 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | 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 | 50 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | TopSpin | 3.2 | Bruker Biospin |
| 2 | structure calculation | Amber | Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman | |
| 3 | chemical shift assignment | Sparky | Goddard | |
| 5 | refinement | Amber | Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman | |
| 4 | peak picking | Sparky | Goddard | |
