SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | HNCACB | 7.5 | 293 | |||||
| 2 | HNCA | 7.5 | 293 | |||||
| 3 | CBCA(CO)HN | 7.5 | 293 | |||||
| 4 | HN(CO)HCCH-TOCSY | 7.5 | 293 | |||||
| 5 | HNHB | 7.5 | 293 | |||||
| 6 | 3D 15N-EDITED NOESY AND TOCSY | 7.5 | 293 | |||||
| 7 | 2D NOESY AND TOCSY | 7.5 | 293 | |||||
| 8 | 3D 13C-EDITED NOESY | 7.5 | 293 | |||||
| 9 | 3D 15N/13C SA EDITED NOESY | 7.5 | 293 | |||||
| 10 | 4D 15N/13C-EDITED NOESY | 7.5 | 293 | |||||
| 11 | 4D 13C/13C-EDITED NOES | 7.5 | 293 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX600 | 600 |
| 2 | Bruker | DRX800 | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | X-PLOR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | CLOSEST TO MEAN STRUCTURE WHICH SHOWS GOOD AGREEMENT WITH THE CONSTRAINTS |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 21 |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE SOLUTION STRUCTURE OF P18-INK4C HAS BEEN DETERMINED BY MULTI-DIMENSIONAL HETERONUCLEAR NMR. THE STRUCTURES WERE CALCULATED USING THE SIMULATED ANNEALING PROTOCOL OF NILGES ET AL. (1988) FEBS LETT. 229, 129-136 USING THE PROGRAM X-PLOR 3.1 (BRUNGER). THE CALCULATION IS BASED ON 3175 EXPERIMENTAL NMR RESTRAINTS (3062 DISTANCE AND 113 TORSION ANGLE RESTRAINTS). |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | BRUNGER | |
| 2 | structure solution | X-PLOR | ||
