MtsslSuite: In silico spin labelling, trilateration and distance-constrained rigid body docking in PyMOL

Gregor Hagelueken, Dinar Abdullin, Richard Ward, Olav Schiemann

Research output: Contribution to journalArticlepeer-review

51 Scopus citations

Abstract

Nanometer distance measurements based on electron paramagnetic resonance methods in combination with site-directed spin labelling are powerful tools for the structural analysis of macromolecules. The software package mtsslSuite provides scientists with a set of tools for the translation of experimental distance distributions into structural information. The package is based on the previously published mtsslWizard software for in silico spin labelling. The mtsslSuite includes a new version of MtsslWizard that has improved performance and now includes additional types of spin labels. Moreover, it contains applications for the trilateration of paramagnetic centres in biomolecules and for rigid-body docking of subdomains of macromolecular complexes. The mtsslSuite is tested on a number of challenging test cases and its strengths and weaknesses are evaluated.

Original languageEnglish
Pages (from-to)2757-2766
Number of pages10
JournalMolecular Physics
Volume111
Issue number18-19
DOIs
StatePublished - 1 Oct 2013
Externally publishedYes

Keywords

  • DEER
  • EPR
  • FRET
  • PELDOR
  • docking
  • triangulation

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