2LDA
Solution structure of the estrogen receptor-binding stapled peptide SP2 (Ac-HKXLHQXLQDS-NH2)
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H COSY | 5 mM stapled peptide SP2 | 90% H2O/10% D2O | 50 | 5.5 | ambient | 298 | |
| 2 | 2D 1H-1H TOCSY | 5 mM stapled peptide SP2 | 90% H2O/10% D2O | 50 | 5.5 | ambient | 298 | |
| 3 | 2D 1H-1H NOESY | 5 mM stapled peptide SP2 | 90% H2O/10% D2O | 50 | 5.5 | ambient | 298 | |
| 4 | 2D 1H-1H COSY | 5 mM stapled peptide SP2 | 100% D2O | 50 | 5.5 | ambient | 298 | |
| 5 | 2D 1H-1H TOCSY | 5 mM stapled peptide SP2 | 100% D2O | 50 | 5.5 | ambient | 298 | |
| 6 | 2D 1H-1H NOESY | 5 mM stapled peptide SP2 | 100% D2O | 50 | 5.5 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | VNMR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | all calculated structures submitted |
| Conformers Calculated Total Number | 10 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | VNMR | Varian | |
| 2 | structure solution | NMRSwarm | 0.1 | Andy Pickford |
| 3 | data analysis | NMRSwarm | 0.1 | Andy Pickford |
| 4 | processing | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 5 | chemical shift assignment | Analysis | CCPN | |
| 6 | refinement | NMRSwarm | ||
