2ATG
NMR structure of Retrocyclin-2 in SDS
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 0.6mM retrocyclin | 100mM SDS, 90% H2O, 10% D2O | 1 | 3.5 | ambient | 310 | |
| 2 | 2D TOCSY | 0.6mM retrocyclin | 100mM SDS, 90% H2O, 10% D2O | 1 | 3.5 | ambient | 310 | |
| 3 | DQF-COSY | 0.6mM retrocyclin | 100mM SDS, 90% H2O, 10% D2O | 1 | 3.5 | ambient | 310 | |
| 4 | E-COSY | 0.6mM retrocyclin | 100mM SDS, 90% H2O, 10% D2O | 1 | 3.5 | ambient | 310 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | XwinNMR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | 3.5 | Bruker |
| 2 | data analysis | XEASY | 1.3.7 | Eccles et al |
| 3 | structure solution | DYANA | 1.5 | Guntert et al |
| 4 | structure solution | CNS | 1.1 | Brunger |
| 5 | refinement | CNS | 1.1 | Brunger |
