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MPF, a multipurpose figure of merit for phasing procedures
Author(s) -
Burla Maria Cristina,
Carrozzini Benedetta,
Cascarano Giovanni Luca,
Giacovazzo Carmelo,
Polidori Giampiero
Publication year - 2017
Publication title -
acta crystallographica section a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.742
H-Index - 83
ISSN - 2053-2733
DOI - 10.1107/s2053273316016521
Subject(s) - phaser , acentric factor , figure of merit , ab initio , computer science , quality (philosophy) , process (computing) , phase (matter) , symmetry (geometry) , algorithm , physics , mathematics , optics , geometry , thermodynamics , quantum mechanics , operating system , computer vision
The efficient multipurpose figure of merit MPF has been defined and characterized. It may be very helpful in phasing procedures. Indeed, it might be used for establishing the centric or acentric nature of an unknown structure, for identifying the presence of some pseudotranslational symmetry, for recognizing the correct solution in multisolution approaches and for estimating the quality of structure models as they become available during the phasing process. Thus, phase improvement or deterioration may be monitored and useless models may be discarded to save computing time. It is also shown that MPF may be applied in different phasing approaches, no matter if ab initio or non ab initio .