2JWY
Solution NMR structure of uncharacterized lipoprotein yajI from Escherichia coli. Northeast Structural Genomics target ER540
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D SIMULTANEOUS CN-NOESY | 1.77 mM [U-100% 13C; U-100% 15N] Lipoprotein yajI | 93% H2O/7% D2O | 5.5 | ambient | 298 | ||
| 2 | 2D 1H-15N HSQC | 1.77 mM [U-100% 13C; U-100% 15N] Lipoprotein yajI | 93% H2O/7% D2O | 5.5 | ambient | 298 | ||
| 3 | 3D HNCO | 1.77 mM [U-100% 13C; U-100% 15N] Lipoprotein yajI | 93% H2O/7% D2O | 5.5 | ambient | 298 | ||
| 4 | 4,3D GFT CABCACONHN | 1.77 mM [U-100% 13C; U-100% 15N] Lipoprotein yajI | 93% H2O/7% D2O | 5.5 | ambient | 298 | ||
| 5 | 4,3D GFT HNNCABCA | 1.77 mM [U-100% 13C; U-100% 15N] Lipoprotein yajI | 93% H2O/7% D2O | 5.5 | ambient | 298 | ||
| 6 | 4,3D GFT HCCH | 1.77 mM [U-100% 13C; U-100% 15N] Lipoprotein yajI | 93% H2O/7% D2O | 5.5 | ambient | 298 | ||
| 7 | 4,3D GFT HABCABCONHN | 1.77 mM [U-100% 13C; U-100% 15N] Lipoprotein yajI | 93% H2O/7% D2O | 5.5 | ambient | 298 | ||
| 8 | 2D 1H-13C HSQC | 0.77 mM [U-10% 13C; U-99% 15N] Lipoprotein yajI | 95% H2O/5% D2O | 5.5 | ambient | 298 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 800 |
| 2 | Varian | INOVA | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry, simulated annealing, molecular dynamics, torsion angle dynamics | CNS | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | CNS | 1.2 | Brunger, Adams, Clore, Gros, Nilges and Read |
| 2 | structure solution | CYANA | 2.1 | Guntert, Mumenthaler and Wuthrich |
| 3 | data analysis | AutoStructure | 2.1.1 | Huang, Tejero, Powers and Montelione |
| 4 | data analysis | XEASY | 1.3.1 | Bartels et al. |
| 5 | processing | NMRPipe | 2.3 | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax |
| 6 | collection | TopSpin | 1.3 | Bruker Biospin |
| 7 | collection | VNMR | Varian | |
| 8 | chemical shift assignment | AutoAssign | 2.4.0 | Zimmerman, Moseley, Kulikowski and Montelione |
