SOLUTION STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN STROMELYSIN-1 COMPLEXED TO A POTENT NON-PEPTIDIC INHIBITOR, NMR, 20 STRUCTURES
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 1H | 6.8 | 310 | |||||
| 2 | 15N HSQC | 6.8 | 310 | |||||
| 3 | 1H | 6.8 | 310 | |||||
| 4 | 13C | 6.8 | 310 | |||||
| 5 | HMQC | 6.8 | 310 | |||||
| 6 | 3D CBCA(CO)NH | 6.8 | 310 | |||||
| 7 | 3D HNCA | 6.8 | 310 | |||||
| 8 | 3D HNHA | 6.8 | 310 | |||||
| 9 | 3D HCCH-TOCSY | 6.8 | 310 | |||||
| 10 | 13C-FILTERED COSY | 6.8 | 310 | |||||
| 11 | 13C | 6.8 | 310 | |||||
| 12 | 15N FILTERED NOESY | 6.8 | 310 | |||||
| 13 | 3D 15N EDITED NOESY | 6.8 | 310 | |||||
| 14 | 3D 13C EDITED NOESY | 6.8 | 310 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX600 | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LEAST RESTRAINT VIOLATION, ENERGY MINIMIZATION |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 20 |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY USING 13C,15N STROMELYSIN CATALYTIC DOMAIN. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.1 | BRUNGER |
| 2 | structure solution | BRUKER XWINNMR | XWINNMR | |
| 3 | structure solution | MSI NMRCOMPASS | NMRCOMPASS | |
| 4 | structure solution | Felix | ||
| 5 | structure solution | NMRPipe | ||
