1BQX
ARTIFICIAL FE8S8 FERREDOXIN: THE D13C VARIANT OF BACILLUS SCHLEGELII FE7S8 FERREDOXIN
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | 20 mM | 6.5 | 1 atm | 300 | |||
| 2 | COSY | 20 mM | 6.5 | 1 atm | 300 | |||
| 3 | TOCSY | 20 mM | 6.5 | 1 atm | 300 | |||
| 4 | 1D-NOE | 20 mM | 6.5 | 1 atm | 300 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE500 | 500 |
| 2 | Bruker | AVANCE600 | 600 |
| 3 | Bruker | AVANCE800 | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| TORSION ANGLE DYNAMICS, RESTRAINED ENERGY MINIMIZATION, RESTRAINED MOLECULAR DYNAMICS | THE STRUCTURE CALCULATIONS WERE CARRIED OUT WITH THE TORSION ANGLE DYNAMICS PROGRAM DYANA (BY GUENTERT,MUMENTHALER,WUETHRICH). THE 20 STRUCTURES OF THE DYANA FAMILY WITH THE LOWEST TARGET FUNCTION VALUES WERE REFINED BY RESTRAINED ENERGY MINIMIZATION(REM) AND RESTRAINED MOLECULAR DYNAMICS (RMD) IN VACUO. THE STRUCTURE IN THIS ENTRY REPRESENTS THE MINIMIZED AVERAGE STRUCTURE OF THE RMD FAMILY. REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. | Amber |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LEAST RESTRAINT VIOLATIONS |
| Conformers Calculated Total Number | 500 |
| Conformers Submitted Total Number | 1 |
| Additional NMR Experimental Information | |
|---|---|
| Details | MINIMIZED AVERAGE STRUCTURE. THE STRUCTURE WAS DETERMINED USING 1H NMR SPECTROSCOPY. EXPERIMENTAL DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | Amber | 4.1 | PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM, FERGUSON,SEIBEL,SINGH,WEINER,KOLLMAN |
| 2 | structure solution | DYANA | ||
| 3 | structure solution | Amber | ||
