SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 1.74 mM MC1, 70 mM sodium acetate buffer, 90% H2O, 10% D2O | 90% H2O/10% D2O | 800mM NaCl | 5.3 | ambient | 300 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 600 |
| 2 | Bruker | AMX | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics and simulated annealing | VNMR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 8 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | This structure was determined using 2D homonuclear spectra |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | VNMR | 6.1B | Varian |
| 2 | processing | UXNMR | Bruker | |
| 3 | structure solution | DYANA | 1.5 | Guentert |
| 4 | refinement | X-PLOR | 3.851 | Brunger |
