A High?Resolution View of the Coordination Environment in a Paramagnetic Metalloprotein from its Magnetic Properties

Metalloproteins constitute a significant fraction of the proteome all organisms and their characterization is critical for both basic sciences biomedical applications. A large portion metalloproteins bind paramagnetic metal ions, NMR spectroscopy has been widely used in structural characterization. However, signals nuclei immediate vicinity center are often broadened beyond detection. In this work, we show that it possible to determine coordination environment protein at resolution inaccessible other techniques. Taking structure diamagnetic analogue as starting point, geometry optimization carried out by fitting pseudocontact shifts obtained from first principles quantum chemical calculations experimental ones.