2JXM
Ensemble of twenty structures of the Prochlorothrix hollandica plastocyanin- cytochrome f complex
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-15N HSQC | 85 uM [U-99% 15N] plastocyanin, 50 uM cytochrome f | 95% H2O/5% D2O | 10 | 6.0 | ambient | 300 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| Rigid Body docking, Energy minimisation | Rigid Body docking based on PDB entry 1B3I and a homology model of cytochrome f. Docking energies based on pseudocontact and chemical shift perturbation restraints. Energy minimisation of side-chains. | TopSpin |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 1000 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | TopSpin | Bruker Biospin | |
| 2 | processing | Azara | Boucher, W. | |
| 3 | data analysis | Azara | Boucher, W. | |
| 4 | processing | ANSIG | Kraulis, P.J. | |
| 5 | data analysis | ANSIG | Kraulis, P.J. | |
| 6 | refinement | X-PLOR NIH | Schwieters, C.D. et al. | |
