1EZY
HIGH-RESOLUTION SOLUTION STRUCTURE OF FREE RGS4 BY NMR
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_13C-separated_NOESY | 1mM RGS4 U-15N,13C; 50mM phosphate buffer, 2 mM NaN3, 50 mM deuterated DTT, pH 6.0 | 100% D2O | |||||
| 2 | 3D_13C-separated_NOESY | 1mM RGS4 U-15N; 50mM phosphate buffer, 2 mM NaN3, 50 mM deuterated DTT, pH 6.0 | 90% H2O/10% D2O | |||||
| 3 | HNHA | 1mM RGS4 U-15N; 50mM phosphate buffer, 2 mM NaN3, 50 mM deuterated DTT, pH 6.0 | 90% H2O/10% D2O | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry simulated annealing | the structures are based on a total of 2871 restraints, 3167 are NOE-derived distance constraints, 431 dihedral angle restraints,78 distance restraints from 39 backbone hydrogen bond, 132 3JHNa restraints, 136 Ca and 134 Cb chemical shift restraints and the use of a conformational database target function. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with acceptable covalent geometry,structures with favorable non-bond energy,structures with the least restraint violations,structures with the lowest energy,target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 30 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | X-PLOR | 3.84 | Brunger |
| 2 | processing | NMRPipe | 1.7 | Delaglio |
| 3 | collection | XwinNMR | 2.0 | Bruker |
| 4 | data analysis | PIPP | 4.8.2 | Garrett |
| 5 | refinement | X-PLOR | 3.84 | Brunger |
