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. 2019 Apr 15;10:1742. doi: 10.1038/s41467-019-09739-0

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© The Author(s) 2019

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 4 — Reaction coordinate optimization. a Estimated coefficients for four order parameters: angle and z-translation of the domain motion, and pair distances resolving opening and closing of the hydrophobic gate (Ile163-Tyr255) and the intracellular residue pair Ile69-Ala132. The likelihood calculated from shooting data for 16 shooting points was used in the optimization. b Estimated coefficients for two order parameters: z-translation of the domain motion and distance of the gate residues. Shooting data from 21 shooting points were used in the likelihood maximization. Error bars in (a) and (b) represent s.d. of the estimated coefficients. c Predicted committor values using the optimized reaction coordinate are compared to the observed committor values from the third round of shootings following the second initial path. d A shooting conformation that successfully produced transition paths (shooting conformation 2 in c; same graphic representation as in Fig. 3)