1DC7
STRUCTURE OF A TRANSIENTLY PHOSPHORYLATED "SWITCH" IN BACTERIAL SIGNAL TRANSDUCTION
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-SEPARATED_NOESY | 1 MM NTRC(1-124) U-15N; 50 MM SODIUM PHOSPHATE, PH 6.75 | 50 mM | 6.75 | 1 atm | 298 | ||
| 2 | 3D_13C-SEPARATED_NOESY | 1 MM NTRC(1-124) U-15N/13C; 50 MM SODIUM PHOSPHATE, PH 6.75 | 50 mM | 6.75 | 1 atm | 298 | ||
| 3 | 2D NOESY | 1 MM NTRC(1-124) U-15N; 50 MM SODIUM PHOSPHATE, PH 6.75 | 50 mM | 6.75 | 1 atm | 298 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 600 |
| 2 | Bruker | DMX | 750 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics | STRUCTURE BASED ON A TOTAL OF 1768 UNIQUE DISTANCE CONSTRAINTS (OBTAINED FROM 3044 NOE CROSSPEAKS), INCLUDING 355 INTRARESIDUE, 464 SHORT-RANGE, 445 MEDIUM RANGE AND 504 LONG-RANGE CONSTRAINTS. DYANA 1.5 ANNEAL COMMAND (10000 STEPS) USED TO GENERATE 40 CONFORMERS. 20 LOWEST TARGET FUNCTION STRUCTURES ANALYZED. CONFORMER 4 CHOSEN FOR DEPOSITION AS CLOSEST TO MEAN COORDINATES OF THE ENSEMBLE. | DYANA |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | |
| Conformers Calculated Total Number | |
| Conformers Submitted Total Number | 1 |
| Representative Model | (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | DYANA | 1.5 | PETER GUENTERT |
| 2 | processing | Felix | 95.0 | MSI |
| 3 | collection | XwinNMR | 1.5 | BRUKER |
| 4 | data analysis | DYANA | 1.5 | PETER GUENTERT |
| 5 | data analysis | XEASY | 1.3.13 | MUMENTHALER |
| 6 | refinement | DYANA | 1.5 | PETER GUENTERT |
