SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | 10% D2O/90%H2O, 50 MM SODIUM PHOSPHATE, 3 MM SODIUM AZIDE | 4.5 | 1 atm | 308 | |||
| 2 | 3D 15N HSQC-NOESY | 10% D2O/90%H2O, 50 MM SODIUM PHOSPHATE, 3 MM SODIUM AZIDE | 4.5 | 1 atm | 308 | |||
| 3 | 3D 13C HSQC-NOESY | 10% D2O/90%H2O, 50 MM SODIUM PHOSPHATE, 3 MM SODIUM AZIDE | 4.5 | 1 atm | 308 | |||
| 4 | HCCH | 10% D2O/90%H2O, 50 MM SODIUM PHOSPHATE, 3 MM SODIUM AZIDE | 4.5 | 1 atm | 308 | |||
| 5 | TRIPLE RESONANCE EXPERIMENTS | 10% D2O/90%H2O, 50 MM SODIUM PHOSPHATE, 3 MM SODIUM AZIDE | 4.5 | 1 atm | 308 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX600 | 600 |
| 2 | Bruker | AMX500 | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | REFINEMENT DETAILS GIVEN IN JRNL CITATION | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LOW VIOLATION ENERGIES |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (n/a) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.1 | BRUNGER |
| 2 | structure solution | UXNMR | ||
| 3 | structure solution | Felix | ||
| 4 | structure solution | X-PLOR | ||
