SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | Power Saturation Experiments in 21% O2 or 10 mM NiEdda | 50-100 uM KcsA, PBS pH 7.2, reconstituted into asolectin vesicles at a 1:500 protein:lipid ratio (molar) | 100% H2O | 50-100 mM | 7.2 | ambient | 293 | |
| 2 | Dipolar couplings derived from underlabeled samples | |||||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | EMX | 3400 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | structures are based on a total of 438 restraints, with 84 intra-subunit distance constraints per subunit and 15 inter-subunit constraints | EPR Aquisit |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 32 |
| Conformers Submitted Total Number | 8 |
| Representative Model | 4 (closest to the average) |
| Additional NMR Experimental Information | |
|---|---|
| Details | This structure was determined using secondary structure assignments from frequency analysis of solvent accessibility data and tertiary and quaternary structural information from spin-spin dipolar couplings |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | EPR Aquisit | 2.32 | Bruker Instruments |
| 2 | structure solution | Discover | 3 | MSI |
| 3 | refinement | Discover | 3 | MSI |
