SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 15N HSQC | 10% H2O/90% D2O | 10mM K2HPO4/KH2PO4 | 7.4 | ATMOSPHERIC atm | 299 | ||
| 2 | 2D X-FILT NOESY | 10% H2O/90% D2O | 10mM K2HPO4/KH2PO4 | 7.4 | ATMOSPHERIC atm | 299 | ||
| 3 | 2D NOESY | 10% H2O/90% D2O | 10mM K2HPO4/KH2PO4 | 7.4 | ATMOSPHERIC atm | 299 | ||
| 4 | 2D TOCSY | 10% H2O/90% D2O | 10mM K2HPO4/KH2PO4 | 7.4 | ATMOSPHERIC atm | 299 | ||
| 5 | 3D 15N NOESY-HSQC | 10% H2O/90% D2O | 10mM K2HPO4/KH2PO4 | 7.4 | ATMOSPHERIC atm | 299 | ||
| 6 | 3D 15N TOCSY-HSQC | 10% H2O/90% D2O | 10mM K2HPO4/KH2PO4 | 7.4 | ATMOSPHERIC atm | 299 | ||
| 7 | 3D HNHA | 10% H2O/90% D2O | 10mM K2HPO4/KH2PO4 | 7.4 | ATMOSPHERIC atm | 299 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | UNITYPLUS | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY, SIMULATED ANNEALING, ENERGY MINIMIZATION | X-PLOR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | MINIMIZED AVERAGE |
| Conformers Calculated Total Number | 15 |
| Conformers Submitted Total Number | 1 |
| Additional NMR Experimental Information | |
|---|---|
| Details | MEAN STRUCTURE |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.1 | BRUNGER |
| 2 | structure solution | NMRPipe | ||
| 3 | structure solution | ANSIG | ||
| 4 | structure solution | Felix | ||
| 5 | structure solution | X-PLOR | 3.1 | |
