5UKZ
NMR Solution structure of chemically synthesized antilisterial Pediocin PA-1 M31L analog.
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D TOCSY | 3.33 mg/mL NA-1H Pediocin PA-1 M31L | trifluoroethanol/water | 0 | 2.8 | 1 atm | 313 | Bruker AvanceIII 600 |
| 4 | 2D NOESY | 3.33 mg/mL NA-1H Pediocin PA-1 M31L | trifluoroethanol/water | 0 | 2.8 | 1 atm | 313 | Bruker AvanceIII 600 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AvanceIII | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| na | For this entry, the authors only used chemical shift values without constraints. The authors used the CS-ROSETTA protocol which allows structure determination of proteins based on chemical shift information alone. | CS-Rosetta |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 40000 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | chemical shift assignment | TOPSPIN | 3.5 | Bruker Biospin |
| 2 | refinement | CS-Rosetta | 3.7 | Shen, Vernon, Baker and Bax |
| 3 | structure calculation | CS-Rosetta | 3.7 | Shen, Vernon, Baker and Bax |
