ISOLDE: Bringing structural biology to life


Real-time geometric validation

In order to create a fast and intuitive workflow, ISOLDE endeavours wherever possible to tell you how you're doing right now, rather than giving an after-the-fact report on how you did. As illustrated in this video, backbone and sidechain torsions are re-evaluated against known probability distibutions (MolProbity statistics derived from their Top8000 database) every time the atomic coordinates change, and visualised as markup directly on the model. Unusual backbone torsions (Ramachandran outliers) are illustrated by colouring the alpha carbon atoms red; unusual sidechain conformations (rotamer outliers) by an exclamation mark/spiral hovering beside the sidechain "stem", and cis peptide bonds by filling in the "cup" of the bond with a coloured plane. This allows you to confidently fix most simple problems in seconds.

