ISOLDE: a next-generation model-building environment for challenging molecular structures

Abstract:
Given an experimental dataset of sufficiently high resolution, modern model-building and refinement software can often build high-quality, near-complete models almost entirely automatically. However, as resolution degrades to the point where individual atoms are no longer resolved, the task becomes substantially more challenging and dependent upon user intervention. Current standards at these resolutions remain quite poor, with structures regularly deposited to the Protein Data Bank with outlier rates 1-2 orders of magnitude higher than expected of high resolution structures. ISOLDE is a set of tools which applies interactive molecular dynamics to significantly improve the ease and fidelity of model-building into such data, in essence by making the task feel similar to interacting with a real, physical molecule. In this seminar I will give a preview of the ISOLDE package and workflow, with examples from both EM and crystallographic structures.