2K1I
Synthesis, Structure and Activities of an Oral Mucosal Alpha-Defensin from Rhesus Macaque
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H TOCSY | 1mg/ml ROAD-1 | 90% H2O/10% D2O | 0.05 | 3.8 | ambient | 303 | |
| 2 | 2D DQF-COSY | 1mg/ml ROAD-1 | 90% H2O/10% D2O | 0.05 | 3.8 | ambient | 303 | |
| 3 | 2D 1H-1H NOESY | 1mg/ml ROAD-1 | 90% H2O/10% D2O | 0.05 | 3.8 | ambient | 303 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | NMRDraw | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations, strutures with the lowest energy |
| Conformers Calculated Total Number | 60 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | The structure of the polypeptide was determined using distance and dihedral constraints. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | NMRDraw | 2.2 | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax |
| 2 | refinement | X-PLOR NIH | 2.18 | Schwieters, Kuszewski, Tjandra and Clore |
