Solution structure of PD-i3 peptide inhibitor of the human PD-1 extracellular domain
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H NOESY | 25 mM NA potassium phosphate, 100 M NA sodium chloride | 90% H2O/10% D2O | 125 mM | 6.4 | 1 atm | 278 | Bruker AVANCE 800 |
| 2 | 2D 1H-1H TOCSY | 25 mM NA potassium phosphate, 100 M NA sodium chloride | 90% H2O/10% D2O | 125 mM | 6.4 | 1 atm | 278 | Bruker AVANCE 800 |
| 3 | 2D 1H-13C HSQC | 25 mM NA potassium phosphate, 100 M NA sodium chloride | 90% H2O/10% D2O | 125 mM | 6.4 | 1 atm | 278 | Bruker AVANCE 800 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | X-PLOR NIH | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 1000 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | TopSpin | Bruker Biospin | |
| 2 | structure calculation | X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore | |
