Table 1.

Bound ions, lengths, and initial structures of the simulation runs investigated in this work

Run	Initial structure*	Bound ions at			Simulation length, ns
		Site 4	Site 6	Site 5
C465	X-ray; 5–262	Mg2+	Mg2+	Mg2+	10.5
C0	X-ray; 5–262	—	—	—	20
C5	X-ray; 5–262	—	—	Mg2+	10.5
C46	X-ray; 5–251	Mg2+	Mg2+	—	10
Na5	X-ray; 5–262	—	—	Na+	10
Ca5	X-ray; 5–262	—	—	Ca2+	12
O5	From C0 run; 132–251	—	—	Mg2+	30 × 2
O465	From C0 run; 5–251	Mg2+	Mg2+	Mg2+	50

*The numbers indicate protein residues included in the simulations.