Open AccessPHENIX : a comprehensive Python‐based system for macromolecular structure solution
Author(s) -
Adams Paul D.,
Afonine Pavel V.,
Bunkóczi Gábor,
Chen Vincent B.,
Davis Ian W.,
Echols Nathaniel,
Headd Jeffrey J.,
Hung LiWei,
Kapral Gary J.,
GrosseKunstleve Ralf W.,
McCoy Airlie J.,
Moriarty Nigel W.,
Oeffner Robert,
Read Randy J.,
Richardson David C.,
Richardson Jane S.,
Terwilliger Thomas C.,
Zwart Peter H.
Publication year - 2010
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s0907444909052925
Subject(s) - python (programming language) , computer science , automation , graphics , software , computational science , algorithm , software engineering , programming language , computer graphics (images) , engineering , mechanical engineering
Macromolecular X‐ray crystallography is routinely applied to understand biological processes at a molecular level. However, significant time and effort are still required to solve and complete many of these structures because of the need for manual interpretation of complex numerical data using many software packages and the repeated use of interactive three‐dimensional graphics. PHENIX has been developed to provide a comprehensive system for macromolecular crystallographic structure solution with an emphasis on the automation of all procedures. This has relied on the development of algorithms that minimize or eliminate subjective input, the development of algorithms that automate procedures that are traditionally performed by hand and, finally, the development of a framework that allows a tight integration between the algorithms.