1PB5
NMR Structure of a Prototype LNR Module from Human Notch1
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | HNCA, HNCOCA, 13C HSQC | 1mM LNRA U-15N,13C, 10mM Ca2+, 0.5mM DSS pH 6.5 | 90% H2O/10% D2O | 10mM Ca2+ | 6.5 | ambient | 298 | |
| 2 | 3D_15N-separated TOCSY, 2D TOCSY, 15N-HSQC, 15N-HMQC-J | 1mM LNRA U-15N, 10mM Ca2+, 0.5mM DSS pH 6.5 | 90% H2O/10% D2O | 10mM Ca2+ | 6.5 | ambient | 298 | |
| 3 | 3D_15N-separated TOCSY, 2D TOCSY, 15N-HSQC | 1.5mM LNRA U-15N,13C, 10 mM Ca2+, 0.5mM DSS, 50 mM deuterated PIPES pH 7.0 | 90% H2O/10% D2O | 10mM Ca2+, 50mM PIPES | 7.0 | ambient | 283 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 600 |
| 2 | Bruker | DMX | 500 |
| 3 | Varian | UNITY | 400 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry, torsion angle dynamics, simulated annealing | XwinNMR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | all calculated structures submitted,structures with the lowest energy |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 16 |
| Representative Model | 1 (minimized average structure) |
| Additional NMR Experimental Information | |
|---|---|
| Details | The structure was determined using triple-resonance NMR spectroscopy |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | ||
| 2 | processing | NMRPipe | Delaglio, F. | |
| 3 | data analysis | NMRView | 5.0.4 | Johnson, B. |
| 4 | structure solution | CNS | 1.1 | Brunger |
| 5 | refinement | CNS | 1.1 | Brunger |
