2KLG
PERE NMR structure of ubiquitin
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-15N HSQC | 50mM potassium phosphate-1, 3mM sodium azide-2 | 90% H2O/10% D2O | 0.05 | 6.5 | ambient | 303 | |
| 2 | 2D 1H-13C HSQC | 50mM potassium phosphate-1, 3mM sodium azide-2 | 90% H2O/10% D2O | 0.05 | 6.5 | ambient | 303 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing, Paramagnetic environment relaxation enhancement refinement | PERE restraints were incorporated using lab-written scripts | CNS |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | CNS | Brunger, Adams, Clore, Gros, Nilges and Read | |
| 2 | refinement | CNS | Brunger, Adams, Clore, Gros, Nilges and Read | |
