RT Journal Article
SR Electronic
T1 qFit 3: Protein and ligand multiconformer modeling for X-ray crystallographic and single-particle cryo-EM density maps
JF bioRxiv
FD Cold Spring Harbor Laboratory
SP 2020.09.03.280222
DO 10.1101/2020.09.03.280222
A1 Blake T. Riley
A1 Stephanie A. Wankowicz
A1 Saulo H. P. de Oliveira
A1 Gydo C. P. van Zundert
A1 Daniel Hogan
A1 James S. Fraser
A1 Daniel A. Keedy
A1 Henry van den Bedem
YR 2020
UL http://biorxiv.org/content/early/2020/09/03/2020.09.03.280222.abstract
AB New X-ray crystallography and cryo-electron microscopy (cryo-EM) approaches yield vast amounts of structural data from dynamic proteins and their complexes. Modeling the full conformational ensemble can provide important biological insights, but identifying and modeling an internally consistent set of alternate conformations remains a formidable challenge. qFit efficiently automates this process by generating a parsimonious multiconformer model. We refactored qFit from a distributed application into software that runs efficiently on a small server, desktop, or laptop. We describe the new qFit 3 software and provide some examples. qFit 3 is open-source under the MIT license, and is available at https://github.com/ExcitedStates/qfit-3.0.Competing Interest StatementThe authors have declared no competing interest.