6VGT
Solution NMR structure of enterococcal cytolysin L (CylLL") 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 | 2.0 mM cytolysin L | methanol | 0 | 6 | 1 atm | 296 | Varian INOVA 600 |
2 | 2D 1H-1H NOESY | 2.0 mM cytolysin L | methanol | 0 | 6 | 1 atm | 296 | Varian INOVA 600 |
NMR Spectrometer Information | |||
---|---|---|---|
Spectrometer | Manufacturer | Model | Field Strength |
1 | Varian | INOVA | 600 |
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 (medoid) |
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 | peak picking | Sparky | Goddard | |
6 | structure calculation | X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore | |
7 | refinement | X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore |