2MLV
Structure of the antimicrobial peptide LsbB in TFE/water
SOLUTION NMR
NMR Experiment | ||||||||
---|---|---|---|---|---|---|---|---|
Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 2D 1H-15N HSQC | 1.0 mM LsbB, 0.2 mM DSS, 50% H2O, 50% [U-99% 2H] TFE | trifluoroethanol/water | ambient | 298 | |||
2 | 2D DQF-COSY | 1.0 mM LsbB, 0.2 mM DSS, 50% H2O, 50% [U-99% 2H] TFE | trifluoroethanol/water | ambient | 298 | |||
3 | 2D 1H-1H TOCSY | 1.0 mM LsbB, 0.2 mM DSS, 50% H2O, 50% [U-99% 2H] TFE | trifluoroethanol/water | ambient | 298 | |||
4 | 2D 1H-13C HSQC | 1.0 mM LsbB, 0.2 mM DSS, 50% H2O, 50% [U-99% 2H] TFE | trifluoroethanol/water | ambient | 298 | |||
5 | 2D 1H-1H NOESY | 1.0 mM LsbB, 0.2 mM DSS, 50% H2O, 50% [U-99% 2H] TFE | trifluoroethanol/water | ambient | 298 | |||
6 | 2D 1H-13C HMBC | 1.0 mM LsbB, 0.2 mM DSS, 50% H2O, 50% [U-99% 2H] TFE | trifluoroethanol/water | ambient | 298 |
NMR Spectrometer Information | |||
---|---|---|---|
Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | AVANCE | 600 |
NMR Refinement | ||
---|---|---|
Method | Details | Software |
torsion angle dynamics | CYANA |
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 | structure solution | CYANA | 2.0 | Guntert, Mumenthaler and Wuthrich |
2 | peak picking | Sparky | Goddard | |
3 | data analysis | TALOS | + | Cornilescu, Delaglio and Bax |
4 | chemical shift assignment | CARA | Keller and Wuthrich | |
5 | collection | TopSpin | 2.4 | Bruker Biospin |
6 | refinement | CYANA | Guntert, Mumenthaler and Wuthrich |