1NY8
Solution structure of Protein yrbA from Escherichia Coli: Northeast Structural Genomics Consortium target ER115
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_13C-separated_NOESY | 13C,15N-ER115 0.8mM in 20mM NH4OAc, 100mM NaCl, 5mM CaCl2, 10mM DTT, 0.02% azide | 95% H2O/5% D2O | 100 mM NaCl | 5.5 | 1 atm | 298 | |
| 2 | 3D_15N-separated_NOESY | 13C,15N-ER115 0.8mM in 20mM NH4OAc, 100mM NaCl, 5mM CaCl2, 10mM DTT, 0.02% azide | 95% H2O/5% D2O | 100 mM NaCl | 5.5 | 1 atm | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics | The structures are based on a total of 1005 conformationally-restricting NOE-derived distance constraints. 74 dihedral angle restriants from Talos and 64 hydrogen-bond restraints. | VNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 16 |
| Representative Model | 1 (lowest target function) |
| Additional NMR Experimental Information | |
|---|---|
| Details | The Structure was determined using Triple resonance NMR. Automated resonance assignments of backbone resonances using AUTOASSIGN. Manual sidechain assignments. Automated 3D 13C-NOESY and 15N-NOESY analysis for structure determination using AUTOSTRUCTURE |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | VNMR | 6.1B | Varian |
| 2 | processing | NMRPipe | 2.1 | Delaglio |
| 3 | data analysis | Sparky | 3.106 | Goddard |
| 4 | data analysis | AutoAssign | 1.9 | Zimmerman, Moseley, Montelione |
| 5 | data analysis | AutoStructure | 1.1.2 | Huang, Montelione |
| 6 | structure solution | HYPER | 3.2 | Tejero, Montelione |
| 7 | refinement | DYANA | 1.5 | Guntert |
