1R84
NMR structure of the 13-cis-15-syn retinal in dark_adapted bacteriorhodopsin
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | residue specifically labeled purple membrane (12-20mg bacteriorhodopsin) suspended in 1% deuterated dodecal maltoside | 10mm potassium phosphate buffer in D2O | 1 | 6.5 | 1 atm | 308 | |
| 2 | 2D NOESY | residue specifically labeled purple membrane (12-20mg bacteriorhodopsin) suspended in 1% deuterated dodecal maltoside | 10mm potassium phosphate buffer in D2O | 1 | 6.5 | 1 atm | 313 | |
| 3 | 2D NOESY | residue specifically labeled purple membrane (12-20mg bacteriorhodopsin) suspended in 1% deuterated dodecal maltoside | 10mm potassium phosphate buffer in D2O | 1 | 6.5 | 1 atm | 318 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 800 |
| 2 | Bruker | DMX | 750 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | the structure was also refined with SHIFTS (Author; Case, D) | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | rmsd between observed and calulated chemical shifts |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 12 |
| Representative Model | 1 (lowest rmsd of observed and calculated chemical shifts) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | XwinNMR | 2.6 | Bruker AG |
| 2 | refinement | Amber | 4.1 | Kollman, P. |
