5KHB
Structure of Phenol-soluble modulin Alpha1
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H TOCSY | 0.77 mM PSM Alpha1 | trifluoroethanol/water | none | 7 | 753 mmHg | 298 | Varian Varian 600 |
| 2 | 2D 1H-1H NOESY | 0.77 mM PSM Alpha1 | trifluoroethanol/water | none | 7 | 753 mmHg | 298 | Varian Varian 600 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | Varian | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics | CYANA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | CYANA | 2.1 | Guntert, Mumenthaler and Wuthrich |
| 2 | structure calculation | CYANA | 2.1 | Guntert, Mumenthaler and Wuthrich |
| 3 | chemical shift assignment | NMRView | Johnson, One Moon Scientific | |
| 4 | collection | VNMR | 4.2A | Varian |
| 5 | processing | NMRDraw | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
