NMR solution structure of protein VPA0419 from Vibrio parahaemolyticus. Northeast Structural Genomics target VpR68
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-15N HSQC | 1.07 mM [U-100% 13C; U-100% 15N] protein VPA0419 | 90% H2O/10% D2O | 100 | 5.5 | ambient | 298 | |
| 2 | 2D 1H-13C HSQC | 1.07 mM [U-100% 13C; U-100% 15N] protein VPA0419 | 90% H2O/10% D2O | 100 | 5.5 | ambient | 298 | |
| 3 | 4,3 D GFT HNNACBCA | 1.07 mM [U-100% 13C; U-100% 15N] protein VPA0419 | 90% H2O/10% D2O | 100 | 5.5 | ambient | 298 | |
| 4 | 4,3 D GFT CABCACONHN | 1.07 mM [U-100% 13C; U-100% 15N] protein VPA0419 | 90% H2O/10% D2O | 100 | 5.5 | ambient | 298 | |
| 5 | 4,3D HABCABCONHN | 1.07 mM [U-100% 13C; U-100% 15N] protein VPA0419 | 90% H2O/10% D2O | 100 | 5.5 | ambient | 298 | |
| 6 | 4,3D GFT HCCH COSY | 1.07 mM [U-100% 13C; U-100% 15N] protein VPA0419 | 90% H2O/10% D2O | 100 | 5.5 | ambient | 298 | |
| 7 | 3D HCCH-COSY | 1.07 mM [U-100% 13C; U-100% 15N] protein VPA0419 | 90% H2O/10% D2O | 100 | 5.5 | ambient | 298 | |
| 8 | 3D SimNOESY | 1.07 mM [U-100% 13C; U-100% 15N] protein VPA0419 | 90% H2O/10% D2O | 100 | 5.5 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 750 |
| 2 | Varian | INOVA | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | AutoAssign | |
| 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 | chemical shift assignment | AutoAssign | Zimmerman, Moseley, Kulikowski and Montelione | |
| 2 | chemical shift assignment | AutoStructure | Huang, Tejero, Powers and Montelione | |
| 3 | refinement | CNS | Brunger, Adams, Clore, Gros, Nilges and Read | |
| 4 | refinement | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 5 | data processing | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 6 | validation | PSVS | Bhattacharya and Montelione | |
| 7 | data analysis | TALOS | Cornilescu, Delaglio and Bax | |
| 8 | data collection | VnmrJ | Varian | |
