SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | 90% WATER/10% D2O, 50MM NAPHOS | 50 mM | 7.0 | 1.0 atm | 298.0 | ||
| 2 | HNHA | 90% WATER/10% D2O, 50MM NAPHOS | 50 mM | 7.0 | 1.0 atm | 298.0 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| CNS 1.2 | CNS | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | 6 RANDOMLY CHOSEN FROM 30 LOWEST ENERGY |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 6 |
| Additional NMR Experimental Information | |
|---|---|
| Details | SEE PDB ENTRY 1W7D FOR BEST STRUCTURE |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | CNS | 1.2 | BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,READ, RICE,SIMONSON,WARREN |
| 2 | structure solution | Felix | ||
