2.1.1. YqhD Dimer

During the simulations, the populated dimer conformations have an average root mean square deviation (RMSD) of 0.28 ± 0.05 nm and 0.24 ± 0.04 nm when bound with NADP and NADPH cofactors, respectively. Radius of gyration (Rg) of dimer for the crystal structure is 2.71 nm. During the simulations, the YqhD dimer has conformations with an average 2.75 ± 0.01 nm Rg, which is slightly less compact than the crystal structure and is consistent with solution phase dynamical sampling. The cofactor binding and protonation states affect the dimer compactness during the simulations resulting in a less compact structure with NADPH and NADP cofactors than with NADPH(OH)2.
