Table 3.

Summary of averaged values, and ranges of measured distances and angles characterizing main movements of studied 3WJs^a

Name of the simulation	Length (ns)	ω (°)			AB distance (Å)			RMSD (Å) of 3WJ part	PP1 (Å)		PP2 (Å)		PP3 (Å)		PP4 (Å)
		Interval	average	X-ray	Interval	Average	X-ray		Average	X-ray	Average	X-ray	Average	X-ray	Average	X-ray
Hm_A-site	100	92–128	109	109	5–17	10.6	9.0	4.4 ± 0.5	14.8	9.7	13.8	8.6	12.5	7.5	12.2	7.6
Hm_A-site_H90ext	30	87–130	107	109	5–17	10.8	9.0	4.6 ± 0.7	13.6	9.7	12.7	8.6	11.4	7.5	9.9	7.6
Ec_A-site	70	87–129	108	106	6–17	11.3	9.2	4.5 ± 0.8	17.4	10.6	14.8	9.8	12.8	8.1	11.3	7.2
Ec_A-site_H90ext	30	90–130	107	106	5–17	10.7	9.2	4.3 ± 0.8	14.1	10.6	13.1	9.8	11.0	8.1	11.5	7.2
Ec_GAC_B	50	93–146	118	116	28–34	30.3	28.9	1.8 ± 0.2	15.5	9.2	18.0	9.4	19.0	10.2	16.6	9.2
Ec_GAC_B_nt	30	94–144	117	116	28–34	29.4	28.8	1.6 ± 0.3	13.1	9.2	15.9	9.4	17.5	10.2	15.6	9.2
Ec_GAC_4	50	87–150	118	116	28–34	29.7	28.9	1.8 ± 0.2	14.6	9	16.8	8.7	17.6	9.7	15.1	9.6
Ec_GAC_B_ions	50	95–145	117	116	28–33	29.6	28.9	1.5 ± 0.2	13.8	9.2	16.3	9.4	16.6	10.2	13.7	9.2
Hm_GAC	30	101–141	121	117	28–34	30.5	28.8	2.6 ± 0.3	12.6	9.1	14.7	10.3	17.6	10.5	16.3	9.3
Hm_GAC_nt	30	107–147	128	117	28–34	30.9	28.8	2.1 ± 0.3	12.9	9.1	15.5	10.3	18.5	10.5	15.8	9.3
Hm_GAC_3WJb	50	97–150	124	117	27–34	29.9	28.8	2.3 ± 0.3	N/A	9.1	N/A	10.3	N/A	10.5	15.6	9.3
Hm_GAC_parmbsc0	50	97–149	128	117	24–32	28.1	28.8	2.5 ± 0.3	12.9	9.1	15.3	10.3	17.3	10.5	16.7	9.3
Hm_GAC_anti	41	96–150	121	117	28–34	30.0	28.8	2.0 ± 0.3	11.9	9.1	14.7	10	17.0	11.0	15.9	9.3
5S_L	50	94–150	121	117	30–40	35.9	32.5	2.4 ± 0.5	15.3	11.4	13.3	10.2	14.6	10.6	11.8	9.8
5S_S	50	93–150	121	117	30–40	35.8	32.5	3.2 ± 0.5	15.8	11.4	13.3	10.2	14.5	10.6	11.5	9.8

See Supplementary Data (Supplementary Figures S7–S22) for development of 3WJ RMSD, ω angle, AB- and PP1-distances for Hm_A-site, Ec_GAC_B and 5S_L simulations.

^aSix additional control simulations are given for space reasons in the Supplementary Table S1.

^bThe Hm_GAC_3WJ simulation omits a large portion of H42 (Table 1), therefore PP1–PP3 distances are absent in the Table.