6RSG
NMR structure of pleurocidin VA in SDS micelles
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H TOCSY | 0.5 mM NA Pleurocidin VA, 50 mM U-98% 2D deuterated sodium dodecyl sulphate (SDS-d25), 5 mM U-98% 2D Tris(hydroxymethyl-d3)-amino-d2-methane, 0.05 % w/w U-99.9% 2D 3-(trimethylsilyl)propionic-2,2,3,3-d4 acid, sodium salt | 90% H2O/10% D2O | ND | 7.00 | 1 atm | 310 | Bruker AVANCE 800 |
| 2 | 2D 1H-1H NOESY | 0.5 mM NA Pleurocidin VA, 50 mM U-98% 2D deuterated sodium dodecyl sulphate (SDS-d25), 5 mM U-98% 2D Tris(hydroxymethyl-d3)-amino-d2-methane, 0.05 % w/w U-99.9% 2D 3-(trimethylsilyl)propionic-2,2,3,3-d4 acid, sodium salt | 90% H2O/10% D2O | ND | 7.00 | 1 atm | 310 | Bruker AVANCE 800 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | DYNAMO | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 500 |
| Conformers Submitted Total Number | 50 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | TopSpin | Bruker Biospin | |
| 2 | chemical shift assignment | CARA | Keller and Wuthrich | |
| 3 | peak picking | NMRDraw | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 4 | structure calculation | DYNAMO | Delaglio and Kuszewski | |
| 5 | refinement | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
