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Reduction of density-modification bias by correction

Reduction of density-modification bias by correction Density modification often suffers from an overestimation of phase quality, as seen by escalated figures of merit. A new cross-validation-based method to address this estimation bias by applying a bias-correction parameter `' to maximum-likelihood phase-combination functions is proposed. In tests on over 100 single-wavelength anomalous diffraction data sets, the method is shown to produce much more reliable figures of merit and improved electron-density maps. Furthermore, significantly better results are obtained in automated model building iterated with phased refinement using the more accurate phase probability parameters from density modification. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Acta Crystallographica Section D: Biological Crystallography International Union of Crystallography

Reduction of density-modification bias by correction

Reduction of density-modification bias by correction

Acta Crystallographica Section D: Biological Crystallography , Volume 67 (4): 345 – Mar 18, 2011

Abstract

Density modification often suffers from an overestimation of phase quality, as seen by escalated figures of merit. A new cross-validation-based method to address this estimation bias by applying a bias-correction parameter `' to maximum-likelihood phase-combination functions is proposed. In tests on over 100 single-wavelength anomalous diffraction data sets, the method is shown to produce much more reliable figures of merit and improved electron-density maps. Furthermore, significantly better results are obtained in automated model building iterated with phased refinement using the more accurate phase probability parameters from density modification.

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References (39)

Publisher
International Union of Crystallography
Copyright
Copyright (c) 2011 International Union of Crystallography
Subject
reliable figure-of-merit estimates, density modification, maximum likelihood, bias reduction
ISSN
0907-4449
DOI
10.1107/S0907444911002083
pmid
21460453
Publisher site
See Article on Publisher Site

Abstract

Density modification often suffers from an overestimation of phase quality, as seen by escalated figures of merit. A new cross-validation-based method to address this estimation bias by applying a bias-correction parameter `' to maximum-likelihood phase-combination functions is proposed. In tests on over 100 single-wavelength anomalous diffraction data sets, the method is shown to produce much more reliable figures of merit and improved electron-density maps. Furthermore, significantly better results are obtained in automated model building iterated with phased refinement using the more accurate phase probability parameters from density modification.

Journal

Acta Crystallographica Section D: Biological CrystallographyInternational Union of Crystallography

Published: Mar 18, 2011

Keywords: reliable figure-of-merit estimates ; density modification ; maximum likelihood ; bias reduction .

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