2LIZ
NMR solution structure of C-terminal domain of SARS-CoV main protease in 2.5M urea
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D 1H-15N NOESY | 1 mM [U-100% 15N] entity-1, 1 mM [U-100% 13C; U-100% 15N] entity-2 | 90% H2O/10% D2O | 50 | 7 | ambient | 298 | |
| 2 | 3D 1H-13C NOESY | 1 mM [U-100% 15N] entity-1, 1 mM [U-100% 13C; U-100% 15N] entity-2 | 90% H2O/10% D2O | 50 | 7 | ambient | 298 | |
| 3 | 3D 1H-13C NOESY aromatic | 1 mM [U-100% 15N] entity-1, 1 mM [U-100% 13C; U-100% 15N] entity-2 | 90% H2O/10% D2O | 50 | 7 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | Avance | 500 |
| 2 | Bruker | Avance | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | AMBER | |
| 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) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | AMBER | Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, Kollm | |
| 2 | structure solution | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 3 | structure solution | SANE | Duggan, Legge, Dyson & Wright | |
| 4 | data analysis | TALOS | Cornilescu, Delaglio and Bax | |
