SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-15N HSQC | 1 mM [U-13C; U-15N] Ber e 1, 20 mM potassium phosphate, 1 mM sodium azide | 90% H2O/10% D2O | 0.02 | 5.8 | ambient | 303 | |
| 2 | 3D 1H-15N NOESY | 1 mM [U-13C; U-15N] Ber e 1, 20 mM potassium phosphate, 1 mM sodium azide | 90% H2O/10% D2O | 0.02 | 5.8 | ambient | 303 | |
| 3 | 3D 1H-13C NOESY | 1 mM [U-15N] Ber e 1, 20 mM potassium phosphate, 1 mM sodium azide | 90% H2O/10% D2O | 0.02 | 5.8 | ambient | 303 | |
| 4 | 3D HNHA | 1 mM [U-15N] Ber e 1, 20 mM potassium phosphate, 1 mM sodium azide | 90% H2O/10% D2O | 0.02 | 5.8 | ambient | 303 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| 2 | Bruker | AMX | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing, molecular dynamics | XPLOR-NIH | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 300 |
| Conformers Submitted Total Number | 12 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | XPLOR-NIH | Schwieters, Kuszewski, Tjandra and Clore | |
| 2 | geometry optimization | XPLOR-NIH | Schwieters, Kuszewski, Tjandra and Clore | |
| 3 | structure solution | XPLOR-NIH | Schwieters, Kuszewski, Tjandra and Clore | |
| 4 | data analysis | TALOS | Cornilescu, Delaglio and Bax | |
| 5 | peak picking | CcpNmr Analysis | Vranken et.al | |
| 6 | data analysis | CcpNmr Analysis | Vranken et.al | |
| 7 | processing | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 8 | refinement | Protein Constructor | Zdunek, Janusz | |
