手法: DISTANCE GEOMETRY WITH SIMULATED ANNEALING / ソフトェア番号: 1 詳細: REFINED USING ARIA AMBIGUOUS AND UNAMBIGUOUS RESTRAINTS, AND INCLUDING RESTRAINTS FOR DIHEDRAL ANGLES AND HYDROGEN BOND DISTANCES. ZINC COORDINATION TO CYS 6,9,43,44 WITH IDEALIZED ...詳細: REFINED USING ARIA AMBIGUOUS AND UNAMBIGUOUS RESTRAINTS, AND INCLUDING RESTRAINTS FOR DIHEDRAL ANGLES AND HYDROGEN BOND DISTANCES. ZINC COORDINATION TO CYS 6,9,43,44 WITH IDEALIZED TETRAHEDRAL RESTRAINTS WERE ADDED IN THE FINAL ROUNDS OF REFINEMENT; THE COORDINATING LIGANDS AND THEIR GEOMETRIC ARRANGEMENT WERE IDENTIFIED BASED ON INITIAL NOE-DERIVED STRUCTURES CALCULATED WITHOUT INCLUSION OF THE METAL ION. THREE N- TERMINAL RESIDUES (GLY-SER-HIS) REMAINING FROM CLEAVAGE OF THE HIS-TAG WERE DISORDERED AND NOT INCLUDED IN THE FINAL ENSEMBLE.