6M56
Solution NMR Structure of Peptide P9R
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H COSY | 1 mg/mL NA- P9R | 95% H2O/5% D2O | 0 | 7 | 1 atm | 298.15 | Bruker AVANCE III 700 |
| 2 | 2D 1H-1H TOCSY | 1 mg/mL NA- P9R | 95% H2O/5% D2O | 0 | 7 | 1 atm | 298.15 | Bruker AVANCE III 700 |
| 3 | 2D 1H-1H NOESY | 1 mg/mL NA- P9R | 95% H2O/5% D2O | 0 | 7 | 1 atm | 298.15 | Bruker AVANCE III 700 |
| 4 | 2D 1H-1H NOESY | 1 mg/mL NA- P9R | 100% D2O | 0 | 7 | 1 atm | 298.15 | Bruker AVANCE III 700 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE III | 700 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | CNS | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (medoid) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | CNS | 1.21 | Brunger A. T. et.al. |
| 2 | structure calculation | ARIA | 2.3 | Linge, O'Donoghue and Nilges |
| 3 | chemical shift assignment | CcpNmr Analysis | 2.4.2 | CCPN |
| 4 | structure calculation | DANGLE | 1.1 | Nicole Cheung, Tim Stevens, Bill Broadhurst |
| 5 | collection | TopSpin | 4.0.6 | Bruker Biospin |
