6CJD
NMR Structure of Salmonella Type III Secretion system protein OrgC
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | HMQC NOESY | 1.2 mM [U-99% 15N] OrgC, 1.2 mM [U-13C; U-15N] OrgC, 1.2 mM [U-13C] OrgC | 90% H2O/10% D2O | 75 mM | 6.5 | 1 mbar | 298 | Bruker AVANCE 800 |
| 2 | HSQC NOESY | 1.2 mM [U-99% 15N] OrgC, 1.2 mM [U-13C; U-15N] OrgC, 1.2 mM [U-13C] OrgC | 90% H2O/10% D2O | 75 mM | 6.5 | 1 mbar | 298 | Bruker AVANCE 800 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | Amber | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 80 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | Amber | Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman | |
| 2 | structure calculation | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 3 | chemical shift assignment | NMRView | Johnson, One Moon Scientific | |
| 4 | peak picking | NMRView | Johnson, One Moon Scientific | |
