1BN0
SL3 HAIRPIN FROM THE PACKAGING SIGNAL OF HIV-1, NMR, 11 STRUCTURES
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | WATER | 30mM | 7 | NORMAL | 303 | ||
| 2 | DQF-COSY | WATER | 30mM | 7 | NORMAL | 303 | ||
| 3 | H-PCOSY | WATER | 30mM | 7 | NORMAL | 303 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX500 | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY, RESTRAINED MOLECULAR DYNAMICS | AVERAGE SIXTH ROOT RESIDUAL NMR INDEX = 0.07, AVERAGE RESTRAINT VIOLATION = 0.06 ANGSTROM. | Amber |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LEAST RESTRAINT VIOLATION |
| Conformers Calculated Total Number | 500 |
| Conformers Submitted Total Number | 11 |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE STRUCTURES WERE DETERMINED FROM 2D NOESY EXPERIMENTS PERFORMED BOTH IN H2O AND D2O. THE DISTANCE RESTRAINTS DETERMINED FROM MARDIGRAS WERE BASED ON INTENSITIES FROM A NOESY WITH A MIXING TIME OF 300MS. DQF-COSY AND H-P COSY WERE USED TO ASCERTAIN INFORMATION ABOUT THE TORSION ANGLES. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | Amber | PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM, FERGUSON,SEIBEL,SINGH,WEINER,KOLLMAN | |
| 2 | structure solution | MARDIGRAS | ||
| 3 | structure solution | DYANA | ||
| 4 | structure solution | Amber | ||
