PHENIX: a comprehensive Python-based system for macromolecular structure solution

International Union of Crystallography (IUCr) - Tập 66 Số 2 - Trang 213-221 - 2010
Paul D. Adams1,2, Pavel V. Afonine2, G. Bunkóczi3, Vincent B. Chen4, Ian Davis4, Nathaniel Echols2, Jeffrey J. Headd4, Li‐Wei Hung5, Gary J. Kapral4, Ralf W. Grosse‐Kunstleve2, Airlie J. McCoy3, Nigel W. Moriarty2, Robert D. Oeffner3, Randy J. Read3, David Richardson4, Jane S. Richardson4, Thomas C. Terwilliger5, Peter H. Zwart2
1Department of Bioengineering, UC Berkeley, CA 94720, USA
2Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
3Department of Haematology, University of Cambridge, Cambridge Institute for Medical Research, Wellcome Trust/MRC Building, Cambridge CB2 0XY, England
4Department of Biochemistry, Duke University Medical Center, Durham NC 27710, USA
5Los Alamos National Laboratory, Los Alamos, NM 87545, USA

Tóm tắt

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.PHENIXhas 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.

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International Union of Crystallography (IUCr)

Tập 66 Số 2

213-221

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