TABLE 2.

Interphosphate distances (angstrom) across the major groove of structures averaged over selected periods. The last column shows the averaged difference compared to the crystal

Simulation	Averaging period (ns)	P72 – P101 (Å)	P73 – P100 (Å)	P74 – P99 (Å)	P75 – P98 (Å)	Relative width (Å)
X-ray	—	11.0	8.6	7.9	10.4	0
EbacMg	4.0–5.0	8.6	7.4	7.7	10.3	−1.0
EbacMg	7.0–8.0	8.6	7.6	9.1	11.7	−0.2
EbacMg	8.0–9.3	10.8	8.8	8.2	10.7	+0.2
EbacMg	9.3–9.7	13.2	10.1	9.1	10.5	+1.3
EbacMg	2.0–9.7	9.6	7.9	8.3	10.8	−0.5
EbacNa1	4.0–4.5	12.2	11.1	10.6	12.2	+2.1
EbacNa1	5.0–5.5	14.0	12.1	11.2	13.2	+3.2
EbacNa1	6.5–7.0	14.1	13.0	13.2	15.1	+4.4
EbacNa1	7.0–7.5	11.4	10.7	11.8	13.8	+2.5
EbacNa1	2.0–8.8	12.1	10.2	10.2	12.5	+1.8
EbacNa2	4.7–5.2	11.7	9.8	9.9	12.4	+1.5
EbacNa2	5.5–6.0	10.3	8.3	7.8	11.0	−0.1
EbacNa2	7.0–7.7	9.5	8.6	10.0	12.7	+0.7
EbacNa2	2.0–8.8	11.9	10.3	10.5	12.1	+1.7
EchlMg	2.0–10.0	8.7	6.9	8.2	10.7	−0.9
EchlNa	2.0–7.4	10.1	6.9	6.4	6.8	−1.9