. Author manuscript; available in PMC: 2020 Nov 8.

Published in final edited form as: J Mol Biol. 2019 Aug 30;431(22):4455–4474. doi: 10.1016/j.jmb.2019.08.012

Table 2. Backbone distance (Cα-Cα) of the C-terminal WB D/E to the C-terminal WA T/S.

All values are reported in Å. Values from MD simulations are averaged across three independent 100 ns simulations, and the uncertainty is the standard error in the mean.

Terminase	Apo Crystal	Apo MD	ATP-Bound Crystal	ATP-Bound MD
P74-26	8.08	8.64 ± 0.10	6.54	6.54 ± 0.03
T4	9.35^*	9.45 ± 0.07	9.55^*	7.11 ± 0.01
Sf6	7.91	7.63 ± 0.06	7.90	7.91 ± 0.07
P74-26 D149E	-	-	-	7.21 ± 0.10
T4 D255E	-	-	-	9.22 ± 0.20

TerL^T4 crystal structures are of the WB D255E/E256D double mutant; D255E is directly involved in this measurement.