SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | METHANOL | 2mM | 5.2 | 1 atm | 277 | ||
| 2 | TOCSY | METHANOL | 2mM | 5.2 | 1 atm | 277 | ||
| 3 | COSY | METHANOL | 2mM | 5.2 | 1 atm | 277 | ||
| 4 | E-COSY | METHANOL | 2mM | 5.2 | 1 atm | 277 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX600 | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry | 1000 STRUCTURES WERE INITIALLY GENERATED USING THE DISTANCE GEOMETRY PROGRAM DYANA 1.4. THESE STRUCTURES WERE REFINED USING SIMULATED ANNEALING IN X-PLOR3.8 WITH THE DISTANCE GEOMETRY FORCE FIELD, THEN ENERGY MINIMIZED USING THE CHARMM FORCE FIELD WITH A DISTANCE-DEPENDENT DILECTRIC. THE 20 BEST STRUCTURES BASED ON THEIR STEREOCHEMICAL AND NOE ENERGIES WERE CHOSEN FOR ANALYSIS. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LOWEST STEREOCHEMICAL AND NOE ENERGIES |
| Conformers Calculated Total Number | 1000 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE STRUCTURE WAS DETERMINED USING 2D NMR SPECTROSCOPY |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.8 | BRUNGER |
| 2 | structure solution | DYANA | 1.4 | |
| 3 | structure solution | X-PLOR | 3.8 | |
