SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-separated_NOESY | 1mM 15N labelled PIX-SH3 complexed with 1.2 mM peptide in 20 mM Na2HPO4/NaH2PO4, pH 7.3, 100mM Na2SO4, 0.05% NaN3, 90% H2O, 10% D2O | 90% H2O/10% D2O | 100 mM Na2SO4 | 7.3 | 1 atm | 298 | |
| 2 | 3D_13C-separated_NOESY | 1mM 15N,13C labelled PIX-SH3 complexed with 1.2 mM peptide in 20 mM Na2HPO4/NaH2PO4, pH 7.3, 100mM Na2SO4, 0.05% NaN3, 90% H2O, 10% D2O | 90% H2O/10% D2O | 100 mM Na2SO4 | 7.3 | 1 atm | 298 | |
| 3 | 13C,15N-filtered, 13C-separated NOESY | 1mM 15N,13C labelled PIX-SH3 complexed with 1.2 mM peptide in 20 mM Na2HPO4/NaH2PO4, pH 7.3, 100mM Na2SO4, 0.05% NaN3, 90% H2O, 10% D2O | 90% H2O/10% D2O | 100 mM Na2SO4 | 7.3 | 1 atm | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| 2 | Bruker | DRX | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simluated annealing with torsion angle dynamics followed by Cartesian dynamics cooling | Total of 1788 unambiguous and 761 ambiguous NOE derieved distance restraints, 33 dihedral angle restraints. | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 30 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | 2.6 | Bruker |
| 2 | processing | Azara | 2.7 | Boucher |
| 3 | data analysis | ANSIG | 3.3 | Kraulis |
| 4 | structure solution | ARIA | 1.2 | Linge & Nilges |
| 5 | structure solution | CNS | 1.1 | Brunger et al |
| 6 | refinement | CNS | 1.1 | Brunger et al |
