2CNP
HIGH RESOLUTION SOLUTION STRUCTURE OF APO RABBIT CALCYCLIN, NMR, 22 STRUCTURES
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D/4D NOESY | 7.0 | 300 | |||||
| 2 | SEE MANUSCRIPT. | 7.0 | 300 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX | 600 |
| 2 | Bruker | DMX | 750 |
| 3 | Bruker | DRX | 750 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY VARIABLE TARGET FUNCTION ALGORITHM, FOLLOWED BY RESTRAINED MOLECULAR DYNAMICS SIMULATED ANNEALING | THE STRUCTURES WERE CALCULATED USING DIANA, FOLLOWED BY RESTRAINED MOLECULAR DYNAMICS ANNEALING EMPLOYING THE FULL AMBER 4.1 FORCE FIELD TO CREATE MONOMER STRUCTURES. THE DIMER WAS CREATED BY DOCKING TWO COPIES OF A MONOMER AND FURTHER ANNEALING, ALL USING RESTRAINED MOLECULAR DYNAMICS. | Amber |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | DEFINED THE MINIMAL NUMBER OF CONFORMERS NEEDED TO REPRESENT THE SRUCTURE. THE MEMBERS OF THE ENSEMBLE WERE CHOSEN BASED ON A COMBINATION OF LEAST RESTRAINT VIOLATION ENERGY AND MOLECULAR ENERGIES. |
| Conformers Calculated Total Number | 112 |
| Conformers Submitted Total Number | 22 |
| Representative Model | 1 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | CHEMICAL SHIFT ASSIGNMENTS WERE MADE BASED ON TRIPLE-RESONANCE EXPERIMENTS. DISTANCE CONTRAINTS WERE GENERATED FROM 2D HOMONUCLEAR NOESY, 3D 13C-NOESY-HSQC, 4D 13C/13C-NOESY-HMQC-NOESY, 2D AND 3D 13C-SELECT, 13C-FILTERED NOESY. TORSION ANGLE CONSTRAINTS WERE GENERATED FROM HACAHB-COSY, HNHA, HSQC AND NOESY EXPERIMENTS. |
| 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 | DIANA | ||
| 3 | structure solution | Amber | 4.1 | |
