3AYK
CATALYTIC FRAGMENT OF HUMAN FIBROBLAST COLLAGENASE COMPLEXED WITH CGS-27023A, NMR, MINIMIZED AVERAGE STRUCTURE
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | 6.50 | 1 atm | 308.00 | ||||
| 2 | COSY | 6.50 | 1 atm | 308.00 | ||||
| 3 | TOCSY | 6.50 | 1 atm | 308.00 | ||||
| 4 | TRIPLE-RESONANCE | 6.50 | 1 atm | 308.00 | ||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX2600 | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| HYBRID DISTANCE GEOMETRY-DYNAMICAL SIMULATED ANNEALING METHOD | REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LOWEST ENERGY, LOWEST VIOLATIONS, CONSISTENT FOLD |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 1 |
| Additional NMR Experimental Information | |
|---|---|
| Details | RESTRAINED MINIMIZED MEAN STRUCTURE. THE STRUCTURE WAS DETERMINED USING TRIPLE- RESONANCE NMR SPECTROSCOPY ON 13C, 15N-LABELED MMP-1. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.84 | BRUNGER |
| 2 | structure solution | X-PLOR | ||
