Journal of the American Chemical Society, Vol.129, No.29, 9192-9200, 2007
Modeling the metal center of Cys(4) zinc proteins
We present here a Zn-67 solid-state NMR investigation of several model complexes of zinc coordinated by four sulfurs. The lineshapes were obtained at a variety of magnetic fields from 11.7 T (500 MHz for H-1) to 21.15 T (900 MHz for 1H) and at ambient temperature down to 10 K. The quadrupole coupling constants, C-q's, ranged from 3.25 to 16.7 MHz throughout the series, while the average bond distances only spanned 2.34-2.36 angstrom. Reasonable agreement with experiment was achieved in the molecular orbital calculations using DFT methods and the local density approximation to predict electric field gradients.