1AFI
STRUCTURE OF THE REDUCED FORM OF MERP, THE PERIPLASMIC PROTEIN FROM THE BACTERIAL MERCURY DETOXIFICATION SYSTEM, NMR, 20 STRUCTURES
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | HMQC-NOESY | 6.5 | 300 | |||||
| 2 | HMQC-TOCSY | 6.5 | 300 | |||||
| 3 | HNCA | 6.5 | 300 | |||||
| 4 | HNCOCA | 6.5 | 300 | |||||
| 5 | CBCACONH | 6.5 | 300 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX500 | 500 |
| 2 | Bruker | DMX600 | 600 |
| 3 | Bruker | DMX750 | 750 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY SIMULATED ANNEALING | REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. IN SUMMARY, INITIAL CALCULATIONS WERE STARTED FROM A LINEAR POLYPEPTIDE TEMPLATE WITH RANDOM BACKBONE ANGLES. AN ITERATIVE REFINEMENT WAS EMPLOYED USING ADDITIONAL RESTRAINTS AS THE QUALITY OF THE STRUCTURES IMPROVED AND AMBIGUITIES IN THE DATA WERE RESOLVED. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LOWEST ENERGY |
| Conformers Calculated Total Number | 80 |
| Conformers Submitted Total Number | 20 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.1 | BRUNGER |
| 2 | structure solution | X-PLOR | ||
