SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | DQF-COSY | 1.8 mM AAI, 0.05 mM NaN3 | 90% H2O/10% D2O | 2.95 | ambient | 277 | ||
| 2 | DQF-COSY | 1.8 mM AAI, 0.05 mM NaN3 | 100% D2O | 2.95 | ambient | 277 | ||
| 3 | TOCSY | 1.8 mM AAI, 0.05 mM NaN3 | 90% H2O/10% D2O | 2.95 | ambient | 277 | ||
| 4 | TOCSY | 1.8 mM AAI, 0.05 mM NaN3 | 90% H2O/10% D2O | 2.95 | ambient | 277 | ||
| 5 | 2D NOESY | 1.8 mM AAI, 0.05 mM NaN3 | 90% H2O/10% D2O | 2.95 | ambient | 277 | ||
| 6 | 2D NOESY | 1.8 mM AAI, 0.05 mM NaN3 | 100% D2O | 2.95 | ambient | 277 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| 2 | Bruker | AMX | 500 |
| 3 | Varian | UNITY | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | restrained MD at 1000K follwed by stepwise cooling to 300K and final restrained energy optimisation | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with favorable non-bond energy,structures with the least restraint violations |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | This structure was determined from 2D 1H NMR techniques only using the sequence specific resonance assignment procedure, followed by NOE and J data collection, calculation bij X-plor and refinement with MSI's CVFF forcefield |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | 2.5 | Bruker |
| 2 | collection | VNMR | Varian | |
| 3 | structure solution | X-PLOR | 3.1 | Nilges, M. |
| 4 | refinement | NMR_Refine | 98.0 | MSI |
