SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 4mM leginsulin non-labeled; 70% H2O, 30% CD3COOD | 70% H2O, 30% CD3COOD | 0.0 | 1.8 | amient | 298 | |
| 2 | DQF-COSY | 4mM leginsulin non-labeled; 70% H2O, 30% CD3COOD | 70% H2O, 30% CD3COOD | 0.0 | 1.8 | amient | 298 | |
| 3 | 2D HOHAHA | 4mM leginsulin non-labeled; 70% H2O, 30% CD3COOD | 70% H2O, 30% CD3COOD | 0.0 | 1.8 | amient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 750 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry simulated annealing molecular dynamics | X-PLOR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | The submitted conformer models are the 15 structures with the lowest energy. |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 1 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | This structure was determined using standard 2D homonuclear techniques. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | X-PLOR | 3.1 | Brunger |
| 2 | data analysis | NMRPipe | Deleglio | |
| 3 | collection | XwinNMR | ||
| 4 | refinement | X-PLOR | 3.1 | Brunger |
