@article{
 title = {X-ray magnetic circular dichroism of Pseudomonas aeruginosa nickel(II) azurin.},
 type = {article},
 year = {2004},
 keywords = {ALS,PDF},
 pages = {5859-66},
 volume = {126},
 websites = {http://www.ncbi.nlm.nih.gov/pubmed/15125678},
 month = {5},
 day = {12},
 id = {a37d628b-de02-3e74-b86a-d555c99dd423},
 created = {2017-09-06T15:14:49.183Z},
 file_attached = {true},
 profile_id = {8c5f55f8-b69e-30e2-981b-01f0d567bbfe},
 last_modified = {2017-09-06T15:21:16.809Z},
 read = {true},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 citation_key = {Funk2004},
 private_publication = {false},
 abstract = {We show that X-ray magnetic circular dichroism (XMCD) can be employed to probe the oxidation states and other electronic structural features of nickel active sites in proteins. As a calibration standard, we have measured XMCD and X-ray absorption (XAS) spectra for the nickel(II) derivative of Pseudomonas aeruginosa azurin (NiAz). Our analysis of these spectra confirms that the electronic ground state of NiAz is high-spin (S = 1); we also find that the L(3)-centroid energy is 853.1(1) eV, the branching ratio is 0.722(4), and the magnetic moment is 1.9(4) mu(B). Density functional theory (DFT) calculations on model NiAz structures establish that orbitals 3d(x2-y2) and 3d(z2) are the two valence holes in the high-spin Ni(II) ground state, and in accord with the experimentally determined orbital magnetic moment, the DFT results also demonstrate that both holes are highly delocalized, with 3d(x2-y2) having much greater ligand character.},
 bibtype = {article},
 author = {Funk, Tobias and Kennepohl, Pierre and Di Bilio, Angel J and Wehbi, William a and Young, Anthony T and Friedrich, Stephan and Arenholz, Elke and Gray, Harry B and Cramer, Stephen P},
 doi = {10.1021/ja036218d},
 journal = {J. Am. Chem. Soc.},
 number = {18}
}

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As a calibration standard, we have measured XMCD and X-ray absorption (XAS) spectra for the nickel(II) derivative of Pseudomonas aeruginosa azurin (NiAz). Our analysis of these spectra confirms that the electronic ground state of NiAz is high-spin (S = 1); we also find that the L(3)-centroid energy is 853.1(1) eV, the branching ratio is 0.722(4), and the magnetic moment is 1.9(4) mu(B). Density functional theory (DFT) calculations on model NiAz structures establish that orbitals 3d(x2-y2) and 3d(z2) are the two valence holes in the high-spin Ni(II) ground state, and in accord with the experimentally determined orbital magnetic moment, the DFT results also demonstrate that both holes are highly delocalized, with 3d(x2-y2) having much greater ligand character.","bibtype":"article","author":"Funk, Tobias and Kennepohl, Pierre and Di Bilio, Angel J and Wehbi, William a and Young, Anthony T and Friedrich, Stephan and Arenholz, Elke and Gray, Harry B and Cramer, Stephen P","doi":"10.1021/ja036218d","journal":"J. Am. Chem. 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As a calibration standard, we have measured XMCD and X-ray absorption (XAS) spectra for the nickel(II) derivative of Pseudomonas aeruginosa azurin (NiAz). Our analysis of these spectra confirms that the electronic ground state of NiAz is high-spin (S = 1); we also find that the L(3)-centroid energy is 853.1(1) eV, the branching ratio is 0.722(4), and the magnetic moment is 1.9(4) mu(B). 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