1F16
SOLUTION STRUCTURE OF A PRO-APOPTOTIC PROTEIN BAX
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 4D_13C/15N-SEPARATED_ NOESY | 1MM BAX U-15N,13C; 10mM TRIS-ACETATE PH 6.0 2MM DTT | 10 mM | 6.00 | AMBIENT | 305.00 | ||
| 2 | 4D_13C-SEPARATED_ NOESY | 1MM BAX U-15N,13C; 10mM TRIS-ACETATE PH 6.0 2MM DTT | 10 mM | 6.00 | AMBIENT | 305.00 | ||
| 3 | 3D_15N-SEPARATED_ NOESY | 1MM BAX U-15N,13C; 10mM TRIS-ACETATE PH 6.0 2MM DTT | 10 mM | 6.00 | AMBIENT | 305.00 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| 2 | Bruker | DRX | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY SIMULATED ANNEALING MOLECULAR DYNAMICS | THE STRUCTURE WAS BASED ON 2426 NOE RESTRAINTS, 123 DIHEDRAL, 178 HYDROGEN BONDS, 575 DIPOLAR COUPLING RESTRAINTS. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY. EXPERIMENTAL DIPOLAR COUPLING RESTRAINTS WERE USED IN STRUCTURE DETERMINATION. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.840 | BRUNGER |
| 2 | structure solution | NMRPIPE 1.7 REV | 1999.039.11.31 | |
| 3 | structure solution | PIPP | 4.1.5 | |
| 4 | structure solution | UXNMR | 2.5 | |
