2KHG
Plantaricin J in TFE
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-15N HSQC | 1 mM PlnJ-1, 50 % [U-99% 2H] TFE-2, 0.1 % TFA-3, 0.2 mM DSS-4 | trifluoroethanol/water | 2.5 | ambient | 297 | ||
| 2 | 2D 1H-13C HSQC | 1 mM PlnJ-1, 50 % [U-99% 2H] TFE-2, 0.1 % TFA-3, 0.2 mM DSS-4 | trifluoroethanol/water | 2.5 | ambient | 297 | ||
| 3 | 2D 1H-1H COSY | 1 mM PlnJ-1, 50 % [U-99% 2H] TFE-2, 0.1 % TFA-3, 0.2 mM DSS-4 | trifluoroethanol/water | 2.5 | ambient | 297 | ||
| 4 | 2D DQF-COSY | 1 mM PlnJ-1, 50 % [U-99% 2H] TFE-2, 0.1 % TFA-3, 0.2 mM DSS-4 | trifluoroethanol/water | 2.5 | ambient | 297 | ||
| 5 | 2D 1H-1H TOCSY | 1 mM PlnJ-1, 50 % [U-99% 2H] TFE-2, 0.1 % TFA-3, 0.2 mM DSS-4 | trifluoroethanol/water | 2.5 | ambient | 297 | ||
| 6 | 2D 1H-1H NOESY | 1 mM PlnJ-1, 50 % [U-99% 2H] TFE-2, 0.1 % TFA-3, 0.2 mM DSS-4 | trifluoroethanol/water | 2.5 | ambient | 297 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics | TopSpin | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | TopSpin | 1.3 | Bruker Biospin |
| 2 | processing | TopSpin | 1.3 | Bruker Biospin |
| 3 | chemical shift assignment | Sparky | Goddard | |
| 4 | peak picking | Sparky | Goddard | |
| 5 | processing | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 6 | data analysis | ACME | Delaglio, Zhengrong and Bax | |
| 7 | structure solution | CYANA | 2.1 | Guntert, Mumenthaler and Wuthrich |
| 8 | data analysis | MOLMOL | 2k2 | Koradi, Billeter and Wuthrich |
| 9 | refinement | CYANA | 2.1 | Guntert, Mumenthaler and Wuthrich |
