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Acta Crystallographica Section A Foundations and Advances
Article . 2021 . Peer-reviewed
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A new density-modification procedure extending the application of the recent |ρ|-based phasing algorithm to larger crystal structures

Authors: Jordi Rius; Xavier Torrelles;

A new density-modification procedure extending the application of the recent |ρ|-based phasing algorithm to larger crystal structures

Abstract

The incorporation of the new peakness-enhancing fast Fourier transform compatible ipp procedure (ipp = inner-pixel preservation) into the recently published SM algorithm based on |ρ| [Rius (2020). Acta Cryst A76, 489–493] improves its phasing efficiency for larger crystal structures with atomic resolution data. Its effectiveness is clearly demonstrated via a collection of test crystal structures (taken from the Protein Data Bank) either starting from random phase values or by using the randomly shifted modulus function (a Patterson-type synthesis) as initial ρ estimate. It has been found that in the presence of medium scatterers (e.g. S or Cl atoms) crystal structures with 1500 × c atoms in the unit cell (c = number of centerings) can be routinely solved. In the presence of strong scatterers like Fe, Cu or Zn atoms this number increases to around 5000 × c atoms. The implementation of this strengthened SM algorithm is simple, since it only includes a few easy-to-adjust parameters.

Country
Spain
Keywords

Structure solution, Direct methods, SM phasing algorithm, |ρ|-based phasing residual, ipp procedure, Origin-free modulus sum function, Research Papers

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This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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