Open AccessGeneration, representation and flow of phase information in structure determination: recent developments in and around SHARP 2.0
Author(s) -
Bricogne G.,
Vonrhein C.,
Flensburg C.,
Schiltz M.,
Paciorek W.
Publication year - 2003
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s0907444903017694
Subject(s) - scope (computer science) , representation (politics) , computer science , phase (matter) , plane (geometry) , algorithm , flow (mathematics) , scattering , theoretical computer science , data mining , statistical physics , optics , mathematics , physics , geometry , quantum mechanics , politics , political science , law , programming language
The methods for treating experimental data in the isomorphous replacement and anomalous scattering methods of macromolecular phase determination have undergone considerable evolution since their inception 50 years ago. The successive formulations used are reviewed, from the most simplistic viewpoint to the most advanced, including the exploration of some blind alleys. A new treatment is proposed and demonstrated for the improved encoding and subsequent exploitation of phase information in the complex plane. It is concluded that there is still considerable scope for further improvements in the statistical analysis of phase information, which touch upon numerous fundamental issues related to data processing and experimental design.