Spectroscopic glimpses of the transition state of ATP hydrolysis trapped in a bacterial DnaB helicase.

This assignment is supported by Density Functional Theory (DFT) calculations of the hyperfine coupling tensors performed on small clusters mimicking the Mn 2+ coordination sphere extracted from the available crystal structures of SF4 helicases ( Bst DnaB:GDP:AlF 4 - :DNA 21 and Aa DnaB:ADP 22 ) although it has to be noted that the uncertainty in the exact metal ion position due to insufficient resolution of the electron density and the initial presence of Ca 2+ instead of Mg 2+ in the 4ESV structure might be significant and influence the results of the calculations (Supplementary Table 1 and Supplementary Fig. 2 ).

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