6VE9
Solution NMR structure of enterococcal cytolysin S (CylLS") produced by Enterococcus faecalis
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H TOCSY | 1.0 mM Cytolysin S | CD3OH | 0 | 6 | 1 atm | 277 | Varian INOVA 600 |
| 2 | 2D 1H-1H NOESY | 1.0 mM Cytolysin S | CD3OH | 0 | 6 | 1 atm | 277 | Varian INOVA 600 |
| 3 | 3D HNCACB | 1.0 mM [U-99% 13C; U-99% 15N] Cytolysin S | methanol | 0 | 6 | 1 atm | 277 | Agilent VNMRS 750 |
| 4 | 3D HN(CO)CA | 1.0 mM [U-99% 13C; U-99% 15N] Cytolysin S | methanol | 0 | 6 | 1 atm | 277 | Agilent VNMRS 750 |
| 5 | 2D 1H-15N HSQC | 1.0 mM [U-99% 13C; U-99% 15N] Cytolysin S | methanol | 0 | 6 | 1 atm | 277 | Agilent VNMRS 750 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 600 |
| 2 | Agilent | VNMRS | 750 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | X-PLOR NIH | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | data analysis | Sparky | Goddard | |
| 2 | data analysis | NMRDraw | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 3 | processing | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 4 | chemical shift assignment | Sparky | Goddard | |
| 5 | structure calculation | X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore | |
| 6 | refinement | X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore | |
| 7 | peak picking | Sparky | Goddard | |
