2RLJ
NMR Structure of Ebola fusion peptide in SDS micelles at pH 7
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H TOCSY | 400mM SDS, 10% D2O, 15mM potassium phosphate, 90% H2O, 10% D2O | 90% H2O/10% D2O | 0.015 | 7 | ambient | 298 | |
| 2 | 2D 1H-1H NOESY | 400mM SDS, 10% D2O, 15mM potassium phosphate, 90% H2O, 10% D2O | 90% H2O/10% D2O | 0.015 | 7 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | NMRDraw | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | NMRDraw | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 2 | chemical shift assignment | NMRView | Johnson, One Moon Scientific | |
| 3 | peak picking | NMRView | Johnson, One Moon Scientific | |
| 4 | structure solution | CNSSOLVE | Brunger, Adams, Clore, Gros, Nilges and Read | |
| 5 | data analysis | ProcheckNMR | Laskowski and MacArthur | |
| 6 | refinement | CNSSOLVE | Brunger, Adams, Clore, Gros, Nilges and Read | |
