Figure - PMC

Skip to main content

An official website of the United States government

Here's how you know

Here's how you know

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

View full-text article in PMC

. 2018 Jan 26;9:384. doi: 10.1038/s41467-017-02592-z

Search in PMC
Search in PubMed
View in NLM Catalog
Add to search

© The Author(s) 2018

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/.

PMC Copyright notice

Fig. 5 — Comparison of structural ensembles calculated from supervised versus fully automated assignments. a Rtt103 (RTT, 133 aa), b KanY (ms6282, 145 aa), c α-lytic protease (aLP, 198 aa) and d Enzyme I (nEIt, 248 aa). Columns 1 and 2: autoNOE-Rosetta ensembles of 10 lowest-energy structures guided by “best effort” supervised assignments or by automated 4D-CHAINS assignments (TOCSY–NOESY), respectively. Column 3: Sequence map of distance restraints assigned by autoNOE-Rosetta in iterative structure refinement calculations. Here, the upper triangular region shows restraints obtained using supervised assignments, while the lower triangular region using automated 4D-CHAINS assignments. Column 4: Rosetta energy (in Rosetta Energy Units (REU)) distributions and total numbers of assigned long-range restraints. The energy distribution was computed from the 100 lowest-energy structures sampled during the final stage of autoNOE-Rosetta calculations using supervised assignments (purple), 4D-CHAINS assignments (green) and chemical shift fragment-based RASREC-Rosetta calculations without NOEs (black). The bars represent the total number of HCNH (amide to aliphatic) and HCCH (aliphatic to aliphatic) long-range NOE restraints assigned by autoNOE-Rosetta, including ambiguous restraints derived for different stereo-specific groups. RDCs were used to obtain converged Enzyme I structures with respect to the orientation of the two domains reported in row d. Images of structural ensembles were produced using Chimera (https://www.cgl.ucsf.edu/chimera)