SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D/4D HETERONUCLEAR NOESY/ROESY | AQUEOUS | 10mM PHOSPHATE, 50mM NACL | 7.2 | 1 atm | 297 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX500 | 500 |
| 2 | Bruker | DMX600 | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DYNAMICAL SIMULATED ANNEALING | REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LEAST RESTRAINT AND ANGULAR VIOLATION |
| Conformers Calculated Total Number | 150 |
| Conformers Submitted Total Number | 1 |
| Additional NMR Experimental Information | |
|---|---|
| Details | STRUCTURE DETERMINED USING STANDARD MULTI-NUCLEAR 3D/4D SPECTROSCOPY |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.851 | BRUNGER |
| 2 | structure solution | X-PLOR | 3.851 | |
