5ID5
Solution structure of porcine lactoferricin
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | Proton 1D | 1 mM 1H porcine lactoferricin | trifluoroethanol/water | 0 | 7.2 | 1 atm | 298 | Bruker AVANCE 600 |
| 2 | 2D 1H-1H COSY | 1 mM 1H porcine lactoferricin | trifluoroethanol/water | 0 | 7.2 | 1 atm | 298 | Bruker AVANCE 600 |
| 3 | 2D 1H-1H TOCSY | 1 mM 1H porcine lactoferricin | trifluoroethanol/water | 0 | 7.2 | 1 atm | 298 | Bruker AVANCE 600 |
| 4 | 2D 1H-1H NOESY | 1 mM 1H porcine lactoferricin | trifluoroethanol/water | 0 | 7.2 | 1 atm | 298 | Bruker AVANCE 600 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | CYANA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 20 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | chemical shift assignment | Sparky | Goddard | |
| 2 | processing | TopSpin | Bruker Biospin | |
| 3 | structure calculation | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 4 | refinement | Amber | Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman | |
