2CVR
NMR solution structure of sso7d mutant, K12L, 12 conformers
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | DQF-COSY | 2mM K12L; 90% H2O, 10% D2O | 90% H2O/10% D2O | 4.5 | AMBIENT | 300 | ||
| 2 | 2D TOCSY | 2mM K12L; 90% H2O, 10% D2O | 90% H2O/10% D2O | 4.5 | AMBIENT | 300 | ||
| 3 | 2D NOESY | 2mM K12L; 90% H2O, 10% D2O | 90% H2O/10% D2O | 4.5 | AMBIENT | 300 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | The structures are based on a total of 683 restraints, 660 are noe-derived distance constraints, 7 dihedral angle restraints, 16 distance restraints from hydrogen bonds. | Discover |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 12 |
| Representative Model | 1 (minimized average structure) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | Discover | 3.0 | DAUBER-OSGUTHORPE |
| 2 | data analysis | Felix | 98.0 | msi |
| 3 | structure solution | Discover | 3.0 | msi |
| 4 | structure solution | XwinNMR | 2.6 | Bruker |
