SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 0.8mM Grx4 U,15N,15N-13C; 5mM phopsphate, 125mM KCl | 90% H2O/10% D2O | 125mM KCl | 6.5 | ambient | 301 | |
| 2 | 3D_15N-separated_NOESY | 0.8mM Grx4 U,15N,15N-13C; 5mM phopsphate, 125mM KCl | 90% H2O/10% D2O | 125mM KCl | 6.5 | ambient | 301 | |
| 3 | 2D TOCSY | 0.8mM Grx4 U,15N,15N-13C; 5mM phopsphate, 125mM KCl | 90% H2O/10% D2O | 125mM KCl | 6.5 | ambient | 301 | |
| 4 | HNCA | 0.8mM Grx4 U,15N,15N-13C; 5mM phopsphate, 125mM KCl | 90% H2O/10% D2O | 125mM KCl | 6.5 | ambient | 301 | |
| 5 | DQF-COSY | 0.8mM Grx4 U,15N,15N-13C; 5mM phopsphate, 125mM KCl | 90% H2O/10% D2O | 125mM KCl | 6.5 | ambient | 301 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 600 |
| 2 | Varian | INOVA | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| molecular dynamics | The structures are based on 2703 NOE-DERIVED distance constraints, 77 J coupling derived dihedral angle restraints, 164 backbone torsion angle restraints derived from chemical shifts | PROSA |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | The structure was determined using triple-resonance NMR spectroscopy |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | PROSA | 3.6 | Guntert |
| 2 | data analysis | XEASY | 1.4 | Bartels |
| 3 | structure solution | ARIA | 1.2 | Nilges |
| 4 | structure solution | CNS | 1.1 | Brunger |
| 5 | refinement | CNS | 1.1 | Brunger |
