SOLUTION NMR
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY AND RESTRAINED MD WITH EXPLICIT SOLVENT | PREVIOUSLY CALCULATED DISGEO STRUCTURES WERE PLACED IN A BATH OF WATER MOLECULES AND CALCIUM IONS WERE ADDED IN THE BINDING SITES. THE SYSTEM WAS ENERGY MINIMIZED TO REMOVE BAD CONTACTS, THEN ANNEALED AT 300 K. DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. | Amber |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | ALL CONFORMERS USED |
| Conformers Calculated Total Number | 10 |
| Conformers Submitted Total Number | 10 |
| Additional NMR Experimental Information | |
|---|---|
| Details | AUTHOR USED THE NMR DATA FROM ENTRY 2BCB. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | Amber | 4.0 | D.A.PEARLMAN,D.A.CASE,J.C.CALDWELL,G.L.SEIBEL,U.C.SINGH,P.WEINER AND P.A.KOLLMAN |
| 2 | structure solution | DISGEO, AMBER | ||
