Movie S1.

Conformational transition of Cas9:RNA (4ZT0.pdb) into the apo form (4CMQ.pdb). By using TMD simulations, the X-ray structure of Cas9:RNA is slowly dragged into the X-ray structure of the apo Cas9, upon removal of the RNA strand. Cas9 is shown as cartoons, with individual protein domains color-coded as in Fig. 1.

CRISPR-Cas9 conformational activation as elucidated from enhanced molecular simulations

Giulia Palermo, Yinglong Miao, Ross C. Walker, Martin Jinek, and J. Andrew McCammon

PNAS. 2017. DOI: 10.1073/pnas.1707645114