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. 2014 Sep 15;53(43):6766–6775. doi: 10.1021/bi500680s

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Copyright © 2014 American Chemical Society

This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.

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Overlay of Sk45 NMR ensemble with the X-ray structure of human homologue (PDB ID 3RBS) and the respective quality of RDCs fits. (A) The 20 lowest energy NMR structures with the two domains oriented by means of RDC data. The NMR ensemble and the X-ray structure (violet) are superimposed over residues 1227–1327 (domain Sk4) and 1344–1427 (domain Sk5). The linker region is magnified and is shown in ribbon presentation for X-ray structure. (B) The relative orientation of the alignment tensors for Sk45 with His-tag in Pf1 anisotropic medium (red), for Sk45 without tag in Pf1 (magenta), C12E5/hexanol (gray) or C12E5/hexanol/SOS (blue) anisotropic media. (C) The correlation fits of the experimental and back-calculated ¹D_HN RDCs for the best structure from the NMR ensemble of Sk45. (D) The correlation fits of the experimental and back-calculated ¹D_HN RDCs for the X-ray structure. The fits are obtained with Xplor-NIH tools.