SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 1D 1H | 2 mg/mL [AFLR]GpTx-1 | 90% H2O/10% D2O | 0 mM | 3-4 | 1 Pa | 298 | Bruker AVANCE III 600 |
| 2 | 2D 1H-1H TOCSY | 2 mg/mL [AFLR]GpTx-1 | 90% H2O/10% D2O | 0 mM | 3-4 | 1 Pa | 298 | Bruker AVANCE III 600 |
| 3 | 2D 1H-1H NOESY | 2 mg/mL [AFLR]GpTx-1 | 90% H2O/10% D2O | 0 mM | 3-4 | 1 Pa | 298 | Bruker AVANCE III 600 |
| 4 | 2D 1H-15N HSQC | 2 mg/mL [AFLR]GpTx-1 | 90% H2O/10% D2O | 0 mM | 3-4 | 1 Pa | 298 | Bruker AVANCE III 600 |
| 5 | 2D 1H-13C HSQC | 2 mg/mL [AFLR]GpTx-1 | 100% D2O | 0 mM | 3-4 | 1 Pa | 298 | Bruker AVANCE III 600 |
| 6 | E.COSY | 2 mg/mL [AFLR]GpTx-1 | 100% D2O | 0 mM | 3-4 | 1 Pa | 298 | Bruker AVANCE III 600 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE III | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | CNS | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | CNS | Brunger, Adams, Clore, Gros, Nilges and Read | |
| 2 | structure calculation | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 3 | chemical shift assignment | CCPNMR | ||
| 4 | peak picking | CCPNMR | ||
