2LIF
Solution Structure of KKGF
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-13C HSQC | 2 mM kkgf, 0.01 mM DSS | trifluoroethanol/water | ambient | 298 | |||
| 2 | 2D 1H-1H NOESY | 2 mM kkgf, 0.01 mM DSS | trifluoroethanol/water | ambient | 298 | |||
| 3 | 2D 1H-1H TOCSY | 2 mM kkgf, 0.01 mM DSS | trifluoroethanol/water | ambient | 298 | |||
| 4 | 2D DQF-COSY | 2 mM kkgf, 0.01 mM DSS | trifluoroethanol/water | ambient | 298 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DGSA-distance geometry simulated annealing | TopSpin | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 27 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | TopSpin | Bruker Biospin | |
| 2 | processing | TopSpin | Bruker Biospin | |
| 3 | chemical shift assignment | Sparky | Goddard | |
| 4 | data analysis | Sparky | Goddard | |
| 5 | data analysis | TALOS | Cornilescu, Delaglio and Bax | |
| 6 | structure solution | X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore | |
| 7 | structure analysis | MOLMOL | Koradi, Billeter and Wuthrich | |
| 8 | refinement | Xplor | Schwieters, Kuszewski, Tjandra and Clore | |
