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. 2004 Dec;60(Pt 12 Pt 1):2196-201.
doi: 10.1107/S0907444904019079. Epub 2004 Nov 26.

Direct incorporation of experimental phase information in model refinement

Pavol Skubák  1 , Garib N Murshudov, Navraj S Pannu
Affiliations

Direct incorporation of experimental phase information in model refinement

Pavol Skubák et al. Acta Crystallogr D Biol Crystallogr. 2004 Dec.

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.

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