2MHY
Structure determination of the salamander courtship pheromone Plethodontid Modulating Factor
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-15N HSQC | 2.2 mM [U-98% 15N] rPMF-G | 90% H2O/10% D2O | 0.1 | 7 | ambient | 20 | |
| 2 | 2D 1H-1H NOESY | 2.2 mM [U-98% 15N] rPMF-G | 90% H2O/10% D2O | 0.1 | 7 | ambient | 20 | |
| 3 | 3D HNCO | 2.2 mM [U-98% 15N] rPMF-G | 90% H2O/10% D2O | 0.1 | 7 | ambient | 20 | |
| 4 | 3D 1H-15N NOESY | 2.2 mM [U-98% 15N] rPMF-G | 90% H2O/10% D2O | 0.1 | 7 | ambient | 20 | |
| 5 | 3D 1H-15N TOCSY | 2.2 mM [U-98% 15N] rPMF-G | 90% H2O/10% D2O | 0.1 | 7 | ambient | 20 | |
| 6 | 2D 1H-13C HSQC | 2.2 mM [U-98% 15N] rPMF-G | 90% H2O/10% D2O | 0.1 | 7 | ambient | 20 | |
| 7 | 2D 1H-1H TOCSY | 2.2 mM [U-98% 15N] rPMF-G | 90% H2O/10% D2O | 0.1 | 7 | ambient | 20 | |
| 8 | 2D 1H-1H COSY | 2.2 mM [U-98% 15N] rPMF-G | 90% H2O/10% D2O | 0.1 | 7 | ambient | 20 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| molecular 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 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | CYANA | 2.1 | Guntert, Mumenthaler and Wuthrich |
| 2 | collection | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 3 | data analysis | TALOS | Cornilescu, Delaglio and Bax | |
| 4 | chemical shift assignment | Sparky | Goddard | |
| 5 | refinement | CYANA | ||
