Journal
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY
Volume 67, Issue -, Pages 345-354Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S0907444911002083
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Funding
- Leiden University
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)
- Cyttron
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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 'beta' 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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