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Direct incorporation of experimental phase information in model refinement

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JournalActa crystallographica section d-Biological crystallography
DatePublished - Dec 2004
Volume60
Number of pages6
Pages (from-to)2196-2201
Original languageEnglish

Abstract

The incorporation of prior phase information into a maximum-likelihood formalism has been shown to strengthen model refinement. However, the currently available likelihood refinement target using prior phase information has shortcomings; the 'phased' refinement target considers experimental phase information indirectly and statically in the form of Hendrickson - Lattman coefficients. Furthermore, the current refinement target implicitly assumes that the prior phase information is independent of the calculated model structure factor. This paper describes the derivation of a multivariate likelihood function that overcomes these shortcomings and directly incorporates experimental phase information from a single-wavelength anomalous diffraction ( SAD) experiment. This function, which simultaneously refines heavy-atom and model parameters, has been implemented in the refinement program REFMAC5. The SAD function used in conjunction with the automated model-building procedures of ARP/wARP leads to a successful solution when current likelihood functions fail in a test case shown.

    Research areas

  • PROBABILITY-DISTRIBUTION FUNCTIONS, MAXIMUM-LIKELIHOOD, CRYSTAL-STRUCTURE

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