5GIW
Solution NMR structure of Humanin containing a D-isomerized serine residue
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H NOESY | 2.0 mM D-Ser-containing humanin | trifluoroethanol/water | 0 | 7 | 1 bar | 298 | Bruker AVANCE III HD 600 |
| 2 | 2D 1H-1H TOCSY | 2.0 mM D-Ser-containing humanin | trifluoroethanol/water | 0 | 7 | 1 bar | 298 | Bruker AVANCE III HD 600 |
| 3 | 2D 1H-15N HSQC | 2.0 mM D-Ser-containing humanin | trifluoroethanol/water | 0 | 7 | 1 bar | 298 | Bruker AVANCE III HD 600 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE III HD | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | X-PLOR NIH | |
| 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 calculation | CYANA | 3.97 | Guntert, Mumenthaler and Wuthrich |
| 2 | processing | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 3 | chemical shift assignment | Sparky | Goddard | |
| 4 | refinement | X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore | |
