Multivariate phase combination improves automated crystallographic model building - PubMed (original) (raw)

. 2010 Jul;66(Pt 7):783-8.

doi: 10.1107/S0907444910014642. Epub 2010 Jun 19.

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Multivariate phase combination improves automated crystallographic model building

Pavol Skubák et al. Acta Crystallogr D Biol Crystallogr. 2010 Jul.

Abstract

Density modification is a standard technique in macromolecular crystallography that can significantly improve an initial electron-density map. To obtain optimal results, the initial and density-modified map are combined. Current methods assume that these two maps are independent and propagate the initial map information and its accuracy indirectly through previously determined coefficients. A multivariate equation has been derived that no longer assumes independence between the initial and density-modified map, considers the observed diffraction data directly and refines the errors that can occur in a single-wavelength anomalous diffraction experiment. The equation has been implemented and tested on over 100 real data sets. The results are dramatic: the method provides significantly improved maps over the current state of the art and leads to many more structures being built automatically.

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