5XDJ
Esculentin-1a(1-21)NH2
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H TOCSY | 1.0 mM Esculentin-1a, 55.55 M H2O, 125 mM d38-DPC | 90% H2O/10% D2O | 55.5 M | 4.5 | 1013.25 mbar mbar | 310 | Bruker AVANCE III 700 |
| 2 | 2D 1H-1H NOESY | 1.0 mM Esculentin-1a, 55.55 M H2O, 125 mM d38-DPC | 90% H2O/10% D2O | 55.5 M | 4.5 | 1013.25 mbar mbar | 310 | Bruker AVANCE III 700 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE III | 700 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DGSA-distance geometry simulated annealing | CYANA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 2 | structure calculation | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 3 | chemical shift assignment | Sparky | Goddard | |
