2IMU
NMR structure of pep46 from the infectious bursal disease virus (IBDV) in dodecylphosphocholin (DPC).
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 1mM pep46; 40mM DPC; 90%H2O, 10%D2O | 90%H20, 10%D2O | 0 | 3.5 | 1 atm | 333 | |
| 2 | 2D TOCSY | 1mM pep46; 40mM DPC; 90%H2O, 10%D2O | 90%H20, 10%D2O | 0 | 3.5 | 1 atm | 333 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry, simulated annealing, energy minimization | The structures are based on 461 noe-derived distance constraints. | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with acceptable covalent geometry,structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 13 |
| 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 | collection | XwinNMR | 3.0 | |
| 2 | processing | XwinNMR | 3.0 | |
| 3 | data analysis | XwinNMR | 3.0 | |
| 4 | structure solution | X-PLOR | 3.851 | |
| 5 | refinement | X-PLOR | 3.851 | |
