SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | TOCSY | 4.1 | 298 | |||||
| 2 | ROESY | 4.1 | 298 | |||||
| 3 | DQF-COSY | 4.1 | 298 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 400 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| TORSION ANGLE DYNAMICS, RESTRAINED ENERGY MINIMISATION | FOR THE PRESENT STRUCTURES THE NMR DISTANCE CONSTRAINTS WERE WEIGHTED SUCH THAT A VIOLATION OF AN UPPER DISTANCE LIMIT OF 0.1 ANGSTROM CORRESPONDS TO AN ENERGY OF KT/2. THE CONSTRAINTS ON DIHEDRAL ANGLES RESULTING FROM MEASUREMENTS OF VICINAL COUPLING CONSTANTS WERE WEIGHTED SUCH THAT A VIOLATION OF 2.5 DEGREES CORRESPONDS TO AN ENERGY OF KT/2. | OPAL |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LOWEST RESIDUAL TARGET FUNCTION |
| Conformers Calculated Total Number | 40 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 7 (closest to the average) |
| Additional NMR Experimental Information | |
|---|---|
| Details | DATA CONSIST OF 70 UPPER LIMITS ON DISTANCES OBTAINED FROM NOE MEASUREMENTS AND 34 ANGLE CONSTRAINTS OBTAINED FROM NOE MEASUREMENTS AND COUPLING CONSTANT MEASUREMENTS. THESE INPUT DATA ARE ALSO AVAILABLE FROM THE PROTEIN DATA BANK. FIVE STEREOSPECIFIC RESONANCE ASSIGNMENTS HAVE BEEN MADE. TORSION ANGLE DYNAMICS CALCULATIONS WERE PERFORMED WITH THE PROGRAM DYANA (P. GUNTERT, C. MUMENTHALER, K. WUTHRICH, J. MOL. BIOL. (1997) VOL. 273, 283-298). FOR THE RESTRAINED ENERGY MINIMIZATION THE PROGRAM OPAL (P. LUGINBUHL, P. GUNTERT, M. BILLETER, K. WUTHRICH, J. BIOMOL. NMR (1996) VOL. 8, 136-146) WAS USED. DEPOSITED COORDINATES ARE THOSE OF CONFORMERS 1-20 IN THE PAPER CITED ON *JRNL* RECORDS ABOVE. NO VIOLATIONS OF DISTANCE CONSTRAINTS FROM NOES EXCEED 0.10 ANGSTROMS, AND NO VIOLATIONS OF ANGLE CONSTRAINTS EXCEED 2.0 DEGREES. REPRESENTATIVE CONFORMER HAS THE SMALLEST RMSD TO THE MEAN STRUCTURE UPON SUPERPOSITION OF THE BACKBONE ATOMS N, CA, AND C' OF RESIDUES 2-11. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | OPAL | LUGINBUHL,GUNTERT,BILLETER,WUTHRICH | |
| 2 | structure solution | DYANA | ||
| 3 | structure solution | OPAL | ||
