SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | DOUBLE AND TRIPLE RESONANCE FOR ASSIGNMENT OF PROTEIN | 50 mM POTASSIUM PHOSPHATE | 6.50 | 303.00 | ||||
| 2 | QUANTITATIVE J CORRELATION FOR COUPLING CONSTANTS | 50 mM POTASSIUM PHOSPHATE | 6.50 | 303.00 | ||||
| 3 | 3D SEPARATED NOE EXPERIMENTS | 50 mM POTASSIUM PHOSPHATE | 6.50 | 303.00 | ||||
| 4 | 2D HETERONUCLEAR FOR DIPOLAR COUPLING MEASUREMENTS IN LIQUID CRYSTALLINE MEDIUM OF PHAGE PF1 | 50 mM POTASSIUM PHOSPHATE | 6.50 | 303.00 | ||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 500 |
| 2 | Bruker | DRX | 600 |
| 3 | Bruker | DRX | 750 |
| 4 | Bruker | DRX | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| RESTRAINED SIMULATED ANNEALING IN TORION ANGLE SPACE | THE STRUCTURES WERE CALCULATED BY SIMULATED ANNEALING IN TORSION ANGLE SPACE. THE TARGET FUNCTION COMPRISES TERMS FOR THE THE NOE RESTRAINTS, TORSION ANGLE RESTRAINTS, CARBON CHEMICAL SHIFT RESTRAINTS, THE DIPOLAR COUPLING RESTRAINTS, THE RADIUS OF GYRATION, A QUARTIC VAN DER WAALS REPULSION TERM, A MULTIDIMENSIONAL TORSION ANGLE DATABASE POTENTIAL OF MEAN FORCE, AND A MULTIDIMENSIONAL HYDROGEN BONDING | X-PLOR NIH |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | RESTRAINED REGULARIZED MEAN STRUCTURE |
| Conformers Calculated Total Number | 180 |
| Conformers Submitted Total Number | 1 |
| Representative Model | 1 (minimized average structure) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR NIH | SCHWIETERS, KUSZEWSKI, CLORE | |
| 2 | structure solution | XPLOR-NIH | ||
