SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 1.4mM S5-P peptide | 100mM SDS, 90% H2O, 10% D2O | 0 | 3.3 | ambient | 303 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing, molecular dynamics, distance geometry, torsion angle dynamics | The structures are based on a total of 430 restraints, 416 are NOE-derived distance constraints, 14 distance restraints from hydrogen bonds. | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 1600 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 8 (used in the publication) |
| Additional NMR Experimental Information | |
|---|---|
| Details | The structures were determined using standard 2D homonuclear techniques |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | XwinNMR | 3.1 | Bruker |
| 2 | data analysis | XEASY | 1.3.13 | Bartels, C., Xia, T., Billeter, M., Guntert, P., Wuthrich, K. |
| 3 | structure solution | DYANA | 1.5 | Guntert, P., Mumenthaler, C., Wuthrich, K. |
| 4 | refinement | CNS | 1.1 | Brunger, A. T., Adams, P.D., Clore, G.M., DeLano, W.L., Gros, P., Grosse-Kunstleve, R.W., Jiang, J.S., Kuszewski, J., Nilges, M., Pannu, N.S., Read, R.J., Rice, L.M., Simonson, T., Warren, G.L. |
