SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D_TOCSY | 2.5 mM CT-Hv2a | 95% H2O/5% D2O | 0.005 | 4.71 | 1 atm | 296 | |
| 2 | 2D_NOESY | 2.5 mM CT-Hv2a | 95% H2O/5% D2O | 0.005 | 4.71 | 1 atm | 296 | |
| 3 | 2D_NOESY | 2.5 mM CT-Hv2a | 100% D2O | 0.005 | 4.71 | 1 atm | 296 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| Torsion angle dynamics followed by dynamical simulated annealing | The structures are based on a total of 345 NOE-derived distance restraints, 21 dihedral-angle restraints, plus 22 restraints defining 11 hydrogen bonds. | VNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | This structure was determined using standard 2D homonuclear NMR techniques. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | VNMR | 6.1B | Varian |
| 2 | processing | Felix | Felix97 | Molecular Simulations, Inc. |
| 3 | data analysis | X-EASY | 1.3.13 | Tai-he Xia & Christian Bartels |
| 4 | structure solution | DYANA | 1.5 | Peter Guentert |
| 5 | refinement | X-PLOR | 3.1 | Axel Brunger |
