7JH1
Solution structure of a reconstructed XCL1 ancestor
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D 1H-15N NOESY | 1.0 mM [U-99% 13C; U-99% 15N] Anc.0, 20 mM sodium phosphate, 0.02 % sodium azide | 95% H2O/5% D2O | 29 mM | 6.5 | 1 atm | 298 | Bruker AVANCE DRX 600.13 |
| 2 | 3D 1H-13C NOESY aliphatic | 1.0 mM [U-99% 13C; U-99% 15N] Anc.0, 20 mM sodium phosphate, 0.02 % sodium azide | 95% H2O/5% D2O | 29 mM | 6.5 | 1 atm | 298 | Bruker AVANCE DRX 600.13 |
| 3 | 3D 1H-13C NOESY aromatic | 1.0 mM [U-99% 13C; U-99% 15N] Anc.0, 20 mM sodium phosphate, 0.02 % sodium azide | 95% H2O/5% D2O | 29 mM | 6.5 | 1 atm | 298 | Bruker AVANCE DRX 600.13 |
| 4 | 3D HNCO | 1.0 mM [U-99% 13C; U-99% 15N] Anc.0, 20 mM sodium phosphate, 0.02 % sodium azide | 95% H2O/5% D2O | 29 mM | 6.5 | 1 atm | 298 | Bruker AVANCE DRX 600.13 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE DRX | 600.13 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics | Structure are based on a total of 1098 restraints, 1006 are NOE-derived distance contraints and 92 are dihedral angle restraints. | CYANA |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (target function) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | TopSpin | 3 | Bruker Biospin |
| 2 | processing | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 3 | data analysis | XEASY | Bartels et al. | |
| 4 | peak picking | XEASY | Bartels et al. | |
| 6 | chemical shift assignment | GARANT | Bartels, Guntert, Billeter and Wuthrich | |
| 5 | refinement | CYANA | 2.1 | Guntert, Mumenthaler and Wuthrich |
| 7 | data analysis | TALOS | Cornilescu, Delaglio and Bax | |
| 8 | geometry optimization | X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore | |
| 9 | structure calculation | CYANA | 2.1 | Guntert, Mumenthaler and Wuthrich |
