mtsslSuite: Probing Biomolecular Conformation by Spin-Labeling Studies.

EPR long-range distance measurements on spin-labeled macromolecules have recently become a popular tool in structural biology. The method can be used to obtain coarse-grained structures of biomolecules, to track conformational changes and dynamics, to dock macromolecular complexes, or to localize spin centers within macromolecules using trilateration. Because the conformation of the spin label is usually unknown, it is often necessary to construct conformational models of the spin label on the macromolecules for data interpretation. For this purpose, so-called in silico spin-labeling approaches have been developed. In this chapter, a comprehensive summary of the mtsslSuite is provided, one of the in silico spin-labeling software packages. The package currently contains three programs: mtsslWizard, mtsslDock, and mtsslTrilaterate. Worked examples for the usage of all three programs during the planning- and interpretation stages of the EPR experiment are given.