2KCW
Solution structure of Apo-form YjaB from Escherichia coli
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-15N HSQC | 30mM TRIS, 100mM sodium chloride, 10mM DTT, 1 mM [U-13C; U-15N] YjaB protein | 90% H2O/10% D2O | 130 | 7.5 | ambient | 298 | |
| 2 | 3D 1H-15N NOESY | 30mM TRIS, 100mM sodium chloride, 10mM DTT, 1 mM [U-13C; U-15N] YjaB protein | 90% H2O/10% D2O | 130 | 7.5 | ambient | 298 | |
| 3 | 3D 1H-13C NOESY | 30mM TRIS, 100mM sodium chloride, 10mM DTT, 1 mM [U-13C; U-15N] YjaB protein | 90% H2O/10% D2O | 130 | 7.5 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| molecular dynamics | NMRPipe | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 21 |
| Representative Model | 1 (minimized average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | NMRPipe | 2.1 | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax |
| 2 | data analysis | NMRView | 5 | Johnson, One Moon Scientific |
| 3 | collection | XwinNMR | 3.5 | Bruker Biospin |
| 4 | structure solution | CYANA | 2.0 | Guntert, Mumenthaler and Wuthrich |
| 5 | refinement | Amber | 7 | Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo and Kollm |
