Table 2. Summary of Each Simulated System.

Simulations	Mg2+ in RuvC active center	Mg2+ in HNH active center	Solution Mg2+ concentration [mM]	Production simulation length [ns]
S0	0 ions added	0 ions added	0.0	300
S1 S2	2 placed around −3P	1 placed	10.0	200
S3 S4	2 placed between −4P and −3P	1 placed	10.0	200
S5 S6	2 placed around −4P	1 placed	10.0	300

Note that −3P and −4P denote the phosphate position on the ntDNA 3 and 4 bps upstream of the PAM, respectively.