1LPV
DROSOPHILA MELANOGASTER DOUBLESEX (DSX), NMR, 18 STRUCTURES
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D TOCSY | 6.5 | 298 | |||||
| 2 | NOESY | 6.5 | 298 | |||||
| 3 | COSY | 6.5 | 298 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY AND SIMULATED ANNEALING | MOLECULAR MODELS WERE OBTAINED BY DGII IMPLEMENTED IN INSIGHT II (BIOSYM INC., SAN DIEGO, CA), FOLLOWED BY REFINEMENT WITH SIMULATED ANNEALING IN X-PLOR (T.F.HAVEL, A.T.BRUNGER). RESIDUE 1 IN RESTRAINTS CORRESPONDS TO RESIDUE 35 IN DSX. TWO ZINC BINDING SITES ARE: C44,C47,H59,C63 AND H50,C68 C70, C73 EACH IN A TETRAHEDRAL PATTERN. (i.e., 10,13,25,29 and 16,34,36,39 in the coordinates). RESIDUE 35-40 AND 82-105 IN DEX ARE DISORDERED. Structures are giving for residues 35 to 86, corresponding to 1 to 52 numbered in the coordinates. NO MINOR CONFORMERS WERE DETECTED. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 40 |
| Conformers Submitted Total Number | 18 |
| Additional NMR Experimental Information | |
|---|---|
| Details | NMR EXPERIMENTS WERE CONDUCTED ON VARIAN INOVA 600 MHZ SPECTROMETERS. SOFTWARE VNMR5.1 AND FELIX WERE USED TO PROCESS NMR DATA. STRUCTURE DETERMINATION WAS PERFORMED ON A SILICON GRAPHICS WORK STATION. IN 50 MM DEUTERATED TRIS, 10 MM DEUTERATED DTT. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | BRUNGER | |
| 2 | structure solution | VNMR | 5.1 | |
