1UD7
SOLUTION STRUCTURE OF THE DESIGNED HYDROPHOBIC CORE MUTANT OF UBIQUITIN, 1D7
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 15N EDITED 3D NOESY | 5.8 | 1 atm | 303.0 | ||||
| 2 | 13C EDITED 3D NOESY | 5.8 | 1 atm | 303.0 | ||||
| 3 | 13C/13C EDITED 4D NOESY | 5.8 | 1 atm | 303.0 | ||||
| 4 | 3D 3JHNHA | 5.8 | 1 atm | 303.0 | ||||
| 5 | 3D HACAHB | 5.8 | 1 atm | 303.0 | ||||
| 6 | 2D 3JNCG | 5.8 | 1 atm | 303.0 | ||||
| 7 | 2D 3JCOCG | 5.8 | 1 atm | 303.0 | ||||
| 8 | LONG RANGE 3JCC | 5.8 | 1 atm | 303.0 | ||||
| 9 | 3D 15N ROESY | 5.8 | 1 atm | 303.0 | ||||
| 10 | 3D 15N TOCSY | 5.8 | 1 atm | 303.0 | ||||
| 11 | 1DNH RESIDUAL DIPOLAR COUPLINGS | 5.8 | 1 atm | 303.0 | ||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX600 | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| RESTRAINED MOLECULAR DYNAMICS/SIULATED ANNEALING USING THE ARIA PROCEDURE OF NILGES (NILGES ET AL. (1997) J MOL BIOL 269, 408-422) AND EXPLICIT SWAPPING OF NON-STEREOSPECIFICALLY ASSIGNED METHYLS AND METHYLENES (FOLMER ET AL. & NILGES (1997) J BIOMOL NMR 9, 245-258). | REFINEMENT DETAILS CAN BE FOUND IN THE JOURNAL CITATION ABOVE | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LOWEST ENERGY |
| Conformers Calculated Total Number | 40 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | THIS STRUCTURE WAS DETERMINED USING TRIPLE- RESONANCE NMR SPECTROSCOPY ON 13C, 15N LABELED UBIQUITIN 1D7. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.851 | BRUNGER |
| 2 | structure solution | X-PLOR | ||
