6NVZ
NMR Structure of the DNA binding domain of EhMybS3
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 5 | 2D 1H-1H TOCSY | 1.5 mM EhMybS3 | 95% H2O/5% D2O | 7.0 | 1 atm | 298 | Bruker AMX 700 | |
| 6 | 2D 1H-1H NOESY | 1.5 mM EhMybS3 | 95% H2O/5% D2O | 7.0 | 1 atm | 298 | Bruker AMX 700 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX | 700 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| molecular dynamics | Amber | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 500 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | NMRDraw | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 3 | chemical shift assignment | CARA | 1.8 | Keller and Wuthrich |
| 2 | structure calculation | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 4 | refinement | Amber | Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman | |
