Addition/Correction pubs.acs.org/IC
Correction to Thiolate Spin Population of Type I Copper in Azurin Derived from 33S Hyperfine Coupling Marie Ramirez Cohen, Netanel Mendelman, Marina Radoul, Tiffany D. Wilson, Masha G. Savelieff, Herbert Zimmermann, Ilia Kaminker, Akiva Feintuch, Yi Lu, and Daniella Goldfarb* Inorg. Chem. 2017, 56 (11), 6163−6174. DOI: 10.1021/acs.inorgchem.7b00167 S Supporting Information *
Page 6166. In the bottom right column, we wrote “To further confirm that the type I Cu(II) center in the enriched sample center has not been modified by the isotope enrichment procedure, we compared the W-band 1H spectra of 33S-azurin and azurin. The spectra of the two samples are identical (Figure S4 in the Supporting Information), and the large hyperfine couplings of the cysteine β protons, which are signatures of type I Cu(II), are clear in both.” This should be as follows: “To further confirm that the type I Cu(II) center in the enriched sample center has not been modified by the isotope enrichment procedure, we compared the X-band 1H spectra of 33S-azurin and azurin. The spectra of the two samples are identical (Figure S4 in the Supporting Information), and the large hyperfine couplings of the cysteine β protons, which are signatures of type I Cu(II), are clear in both.” The same typo (W-band instead of X-band) appeared in the caption to Figure S4 in the Supporting Information. This, as well as the magnetic fields mentioned on the figure, have been corrected.
■
ASSOCIATED CONTENT
S Supporting Information *
The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.inorgchem.7b01753. Theory used for the simulations, additional parameters used for the simulations, QM/MM DFT orientation of the g, 33S hyperfine, and quadrupole tensor orientations in the molecular frame, QM/MM DFT spin population distribution, X-band and W-band EDEPR simulations, and 1D and 2D EDNMR simulations (PDF)
© 2017 American Chemical Society
A
DOI: 10.1021/acs.inorgchem.7b01753 Inorg. Chem. XXXX, XXX, XXX−XXX
