2N8D
In silico designed antimicrobial peptide Lavracin
SOLUTION NMR
NMR Experiment | ||||||||
---|---|---|---|---|---|---|---|---|
Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 2D 1H-1H TOCSY | 8.9 uM Lavracin | trifluoroethanol/water | 100 | 4.1 | ambient | 291 | |
2 | 2D DQF-COSY | 8.9 uM Lavracin | trifluoroethanol/water | 100 | 4.1 | ambient | 291 | |
3 | 2D 1H-1H NOESY | 8.9 uM Lavracin | trifluoroethanol/water | 100 | 4.1 | ambient | 291 |
NMR Spectrometer Information | |||
---|---|---|---|
Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | AVANCE | 500 |
NMR Refinement | ||
---|---|---|
Method | Details | Software |
simulated annealing | Amber |
NMR Ensemble Information | |
---|---|
Conformer Selection Criteria | target function |
Conformers Calculated Total Number | 20 |
Conformers Submitted Total Number | 20 |
Representative Model | 1 (closest to the average) |
Computation: NMR Software | ||||
---|---|---|---|---|
# | Classification | Version | Software Name | Author |
1 | refinement | Amber | 12 | Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman |
2 | structure solution | CYANA | 3.97 | Guntert, Mumenthaler and Wuthrich |
3 | peak picking | ATNOSCANDID | Herrmann, Guntert and Wuthrich | |
4 | chemical shift assignment | Sparky | Goddard |