1AUD
U1A-UTRRNA, NMR, 31 STRUCTURES
SOLUTION NMR
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX500 | 500 |
| 2 | Bruker | DMX600 | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| STARTING WITH 50 STRUCTURES WITH RANDOMISED BACKBONE TORSION ANGLES ON BOTH THE RNA AND THE PROTEIN COMPONENTS, 31 STRUCTURES WERE FOUND TO HAVE CONVERGED. THE X-PLOR PROTOCOL START WITH A PERIOD OF SIMULATED ANNEALING WITH ONLY DISTANCE CONSTRAINTS (249 1 INCLUDING 123 INTERMOLECULAR) FOLLOWED BY A PERIOD OF REFINEMENT WHERE 110 DIHEDRAL CONSTRAINTS DERIVED FROM J COUPLING ANALYSIS AND PHOSPHORUS CHEMICAL SHIFT VALUE WERE ADDED (IN THE RNA ONLY). NO DIHEDRAL ANGLE VIOLATIONS AND AN AVERAGE OF 4 NOE VIOLA TIONS BETWEEN 0.2 - 0.5 A WERE FOUND IN THE 31 CONVERGED STRUCTURES. | X-PLOR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LOWEST TOTAL ENERGY |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 31 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.1 | BRUNGER |
| 2 | structure solution | XPLOR | 3.1 | |
