SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-separated_NOESY | 1.5 mM U-15N PBX:DNA; 20 mM phophate buffer | 90% H2O/10% D2O | 7.0 | ambient | 303 | ||
| 2 | HNHA | 1.5 mM U-15N PBX:DNA; 20 mM phophate buffer | 90% H2O/10% D2O | 7.0 | ambient | 303 | ||
| 3 | 3D_13C-separated_NOESY | 1.9 mM U-15N,13C PBX:DNA; 20 mM phosphate buffer | 100% D2O | 7.0 | ambient | 303 | ||
| 4 | 2D NOESY | 1.4 mM PBX:DNA; 20 mM phosphate buffer | 100% D2O | 7.0 | ambient | 303 | ||
| 5 | t1-1H coupled 15N HSQC | 2.5 mM PBX:DNA; 5% q=3.0 DMPC:DHPC 20 mM phosphate buffer | 100% D2O | 6.6 | ambient | 310 | ||
| 6 | t1-1H coupled 13C HSQC, 13C HMQC | 1 mM U-15N PBX:DNA; 5% q=3.0 DMPC:DHPC; 20 mM sodium phosphate | 90% H2O/10% D2O | 6.6 | ambient | 310 | ||
| 7 | t1-1H coupled 15N HSQC | 1.5 mM U-15N PBX:DNA; 20 mM phophate buffer | 90% H2O/10% D2O | 7.0 | ambient | 303 | ||
| 8 | t1-1H coupled 13C HSQC, 13C HMQC | 1.4 mM PBX:DNA; 20 mM phosphate buffer | 100% D2O | 7.0 | ambient | 303 | ||
| 9 | 13C filtered 2D NOESY | 1.9 mM U-15N,13C PBX:DNA; 20 mM phosphate buffer | 100% D2O | 7.0 | ambient | 303 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 500 |
| 2 | Varian | INOVA | 750 |
| 3 | Varian | INOVA | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| dynamical annealing | Structures based on a total of 2747 restraints: 2508 NOE-derived distance restraints, 84 hydrogen bonds, 68 dihedral angle and J-coupling restraints and 87 residual dipolar couplings. | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | lowest energy with acceptable geometry |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | 2.1 | proprietary software |
| 2 | collection | VNMR | 6.1B | proprietary software |
| 3 | processing | Gifa | 4.3 | Pons, J. L., Malliavin, T. E., and Delsuc, M. A. |
| 4 | data analysis | XEASY | 1.3.13 | Bartels, C., Xia, T.-H., Billeter, M., Guntert, P., and Wuthrich K. |
| 5 | data analysis | ARIA | 0.5 | Nigles, M., Macias, M. J., O'Donoghue, S. I., and Oschkinat, H. |
| 6 | refinement | CNS | 0.9, 1.1 | Brunger, A. T., et al. |
