SEQUENCE SLIDER: expanding polyalanine fragments for phasing with multiple side-chain hypotheses.

ABSTRACT: Fragment-based molecular-replacement methods can solve a macromolecular structure quasi-ab initio. ARCIMBOLDO, using a common secondary-structure or tertiary-structure template or a library of folds, locates these with Phaser and reveals the rest of the structure by density modification and autotracing in SHELXE. The latter stage is challenging when dealing with diffraction data at lower resolution, low solvent content, high β-sheet composition or situations in which the initial fragments represent a low fraction of the total scattering or where their accuracy is low. SEQUENCE SLIDER aims to overcome these complications by extending the initial polyalanine fragment with side chains in a multisolution framework. Its use is illustrated on test cases and previously unknown structures. The sel

SUBMITTER: Borges RJ 

PROVIDER: S-EPMC7057211 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature