6LCI
Solution structure of mdaA-1 domain
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-15N HSQC | 1 mM [U-99% 13C; U-99% 15N] mdaA-1 | 90% H2O/10% D2O | 10 mM | 6.5 | 1 atm | 298 | Bruker AVANCE 800 |
| 2 | 2D 1H-13C HSQC aliphatic | 1 mM [U-99% 13C; U-99% 15N] mdaA-1 | 90% H2O/10% D2O | 10 mM | 6.5 | 1 atm | 298 | Bruker AVANCE 800 |
| 3 | 3D HNCA | 1 mM [U-99% 13C; U-99% 15N] mdaA-1 | 90% H2O/10% D2O | 10 mM | 6.5 | 1 atm | 298 | Bruker AVANCE 800 |
| 4 | 3D HN(CO)CA | 1 mM [U-99% 13C; U-99% 15N] mdaA-1 | 90% H2O/10% D2O | 10 mM | 6.5 | 1 atm | 298 | Bruker AVANCE 800 |
| 5 | 3D HCCH-TOCSY | 1 mM [U-99% 13C; U-99% 15N] mdaA-1 | 90% H2O/10% D2O | 10 mM | 6.5 | 1 atm | 298 | Bruker AVANCE 800 |
| 6 | 4D NOESY | 1 mM [U-99% 13C; U-99% 15N] mdaA-1 | 90% H2O/10% D2O | 10 mM | 6.5 | 1 atm | 298 | Bruker AVANCE 800 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | eefx force-field | X-PLOR NIH |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | TopSpin | Bruker Biospin | |
| 2 | processing | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 3 | data analysis | Sparky | Goddard | |
| 4 | structure calculation | X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore | |
| 5 | refinement | X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore | |
