SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-separated_NOESY | 0.5mM p40phoxSH3 U-13C, 15N; 50mM NaPi pH7.0; 150mM NaCl | 90% H2O/10% D2O | 150mM NaCl | 7.0 | ambient | 298 | |
| 2 | 3D_13C-separated_NOESY | 0.5mM p40phoxSH3 U-13C, 15N; 50mM NaPi pH7.0; 150mM NaCl | 90% H2O/10% D2O | 150mM NaCl | 7.0 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 800 |
| 2 | Varian | INOVA | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry simulated annealing torsion angle dynamics | VNMR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | VNMR | 6.1c | Welch |
| 2 | processing | NMRPipe | 23 | Delaglio |
| 3 | data analysis | Sparky | 3.11 | Goddard |
| 4 | structure solution | CYANA | 2.0 | Guntert |
| 5 | refinement | CYANA | 2.0 | Guntert |
