Poster Presentation The 35th Biennial Conference of the Society of Crystallographers in Australia and New Zealand 2024 (Crystal 35)

WIGGLE - software for visual dynamics and structural flexibility analysis (#121)

Charles Bayly-Jones 1
  1. Biochemistry and Molecular Biology, Monash University, Clayton, VIC, Australia

Modern single-molecule techniques and the advent of advanced computational approaches have recently enabled conformational flexibility and dynamic states of macromolecules to be resolved in a single experiment. Subject to caveats, these methods offer new avenues to experimentally study structural dynamics and gain insight into biological function. However, these data typically exist as high dimensional manifolds representing large ensembles of structures (tens of thousands). As such, atomic modelling and deposition for all individual reconstructions from these spaces is impractical. Moreover, high dimensional spaces are challenging to interpret and visualise, rendering these approaches somewhat esoteric. Here we introduce WIGGLE, an intuitive software tool for exploring structural variation from higher dimensional spaces. WIGGLE natively reads cryoEM file types from cryoSPARC 3DVA or cryoDRGN and is integrated directly into the popular visualisation package UCSF ChimeraX, thereby providing a single interface to link structural dynamics with 3D spatial information. As such WIGGLE enables complex molecular variational analyses to be shared and distributed amongst the community. In this respect, WIGGLE encourages the practice of depositing and sharing cryoEM variability landscapes, complementing existing practices of sharing atomic coordinates and volumetric data.