1F8Z
NMR STRUCTURE OF THE SIXTH LIGAND-BINDING MODULE OF THE LDL RECEPTOR
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 3 mM LB6, 10 mM CaCl2, 1 mM 3,3,3-trimethylsilylpropionate | 90% H2O/10% D2O | 10 mM | 5.50 | 1 atm | 298 | |
| 2 | DQF-COSY | 3 mM LB6, 10 mM CaCl2, 1 mM 3,3,3-trimethylsilylpropionate | 90% H2O/10% D2O | 10 mM | 5.50 | 1 atm | 298 | |
| 3 | E-COSY | 3 mM LB6, 10 mM CaCl2, 1 mM 3,3,3-trimethylsilylpropionate | 100% D2O | 10 mM | 5.50 | 1 atm | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 750 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| Structure determination by Torsion angle dynamics, Molecular dynamics | Structures are based on 552 distance constraints, 18 backbone angle restraints and 14 sidechain angle restraints | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations, structures with the lowest energy |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 20 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | Bruker | |
| 2 | processing | AURELIA | Bruker | |
| 3 | processing | XEASY | Xia & Bartels | |
| 4 | structure solution | DYANA | 1.5 | Peter Guntert |
| 5 | structure solution | X-PLOR | 3.1 | Axel Brunger |
| 6 | refinement | X-PLOR | 3.1 | Axel Brunger |
