2KK7
NMR solution structure of the N terminal domain of subunit E (E1-52) of A1AO ATP synthase from Methanocaldococcus jannaschii
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-15N HSQC | 25mM sodium phosphate-1, 7% D2O-2, 0.1mM sodium azide-3, 60% TFE-4 | trifluoroethanol/water | 0 | 6.5 | AMBIENT | 308 | |
| 2 | 3D CBCA(CO)NH | 25mM sodium phosphate-1, 7% D2O-2, 0.1mM sodium azide-3, 60% TFE-4 | trifluoroethanol/water | 0 | 6.5 | AMBIENT | 308 | |
| 3 | 3D HNCACB | 25mM sodium phosphate-1, 7% D2O-2, 0.1mM sodium azide-3, 60% TFE-4 | trifluoroethanol/water | 0 | 6.5 | AMBIENT | 308 | |
| 4 | 3D HNCO | 25mM sodium phosphate-1, 7% D2O-2, 0.1mM sodium azide-3, 60% TFE-4 | trifluoroethanol/water | 0 | 6.5 | AMBIENT | 308 | |
| 5 | 3D 1H-15N NOESY | 25mM sodium phosphate-1, 7% D2O-2, 0.1mM sodium azide-3, 60% TFE-4 | trifluoroethanol/water | 0 | 6.5 | AMBIENT | 308 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics | CYANA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations |
| 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 | CYANA | 2.1 | P.Guntert et al. |
| 2 | collection | TopSpin | 2.1 | Bruker Biospin |
| 3 | structure solution | MOLMOL | Koradi, Billeter, Wuthrich | |
| 4 | chemical shift assignment | Sparky | Goddard | |
