AUTOMATED 2D NOESY ASSIGNMENT AND STRUCTURE CALCULATION OF CRAMBIN(S22/I25) WITH SELF-CORRECTING DISTANCE GEOMETRY BASED NOAH/DIAMOD PROGRAMS
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 2.5 MM CRAMBIN(SER/ILE) 0.7 ML OF 75% D6-ACETONE, 20%H2O,5%D2O BUFFER | 6.5 | 1 atm | 298 | |||
| 2 | DQF-COSY | |||||||
| 3 | 2D TOCSY | |||||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | VXRS | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| SELF-CORRECTING DISTANCE GEOMETRY | SEE REFERENCE: J. MAGN. RESON. 136, P76-85(1999) | NOAH |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | STRUCTURES WITH THE LEAST RESTRAINT VIOLATIONS,STRUCTURES WITH THE LOWEST ENERGY,TARGET FUNCTION |
| Conformers Calculated Total Number | 40 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 8 (closest to the average) |
| Additional NMR Experimental Information | |
|---|---|
| Details | THIS STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | NOAH | 1.0 | C.MUMENTHALER, Y.XU, W.BRAUN |
| 2 | structure solution | DIAMOD | 1.0 | P. GUNTERT, W. BRAUN, K. WUTHRICH |
| 3 | refinement | FANTOM | 4.0 | TH.SCHAUMANN, W.BRAUN, K.WUTHRICH, R.FRACZKIEWICZ |
