2LI4
Solution structure of a shortened antiterminator hairpin from a Mg2+ riboswitch
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H NOESY | 50 mM potassium chloride, 10 uM EDTA, 0.24 mM RNA (32-MER) | 100% D2O | 0.05 | 6.8 | ambient | 303 | |
| 2 | 2D 1H-1H NOESY | 50 mM potassium chloride, 10 uM EDTA, 0.6 mM RNA (32-MER) | 90% H2O/10% D2O | 0.05 | 6.8 | ambient | 278 | |
| 3 | 2D 1H-1H NOESY | 50 mM potassium chloride, 10 uM EDTA, 0.8 mM RNA (32-MER) | 100% D2O | 0.05 | 6.8 | ambient | 303 | |
| 4 | 2D 1H-1H TOCSY | 50 mM potassium chloride, 10 uM EDTA, 0.5 mM RNA (32-MER) | 100% D2O | 0.05 | 6.8 | ambient | 293 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 700 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics | CNS | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | CNS | 1.2 | Brunger, Adams, Clore, Gros, Nilges and Read |
| 2 | chemical shift assignment | Sparky | 3.1 | Goddard |
| 3 | data analysis | Sparky | 3.1 | Goddard |
| 4 | peak picking | Sparky | 3.1 | Goddard |
| 5 | processing | TopSpin | 1.3, 2.1, 3.0a | Bruker Biospin |
| 6 | structure solution | X-PLOR | 2.24 | Schwieters, Kuszewski, Tjandra and Clore |
| 7 | refinement | X-PLOR | 2.24 | Schwieters, Kuszewski, Tjandra and Clore |
