Multivariate estimation of substructure amplitudes for a single-wavelength anomalous diffraction experiment

Pannu Navraj S.; Skubak Pavol

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Multivariate estimation of substructure amplitudes for a single-wavelength anomalous diffraction experiment

机译：Multivariate estimation of substructure amplitudes for a single-wavelength anomalous diffraction experiment

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摘要

To determine a substructure from single-wavelength anomalous diffraction (SAD) data using Patterson or direct methods, the substructure-factor amplitude (|F-a|) is first estimated. Currently, the absolute value of the Bijvoet difference is widely used as an estimate of |F-a| values for SAD data. Here, an equation is derived from multivariate statistics and tested that takes into account the correlation between the observed positive (F+) and negative (F-) Friedel pairs and F-a along with measurement errors in the observed data. The multivariate estimation of |F-a| has been implemented in a new program, Afro. Results on over 180 test cases show that Afro provides a higher correlation to the final substructure-factor amplitudes (calculated from the refined, final substructures) than the Bijvoet differences and improves the robustness of direct-methods substructure detection.

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《Acta crystallographica. Section D, Structural biology》 |2023年第4期|339-344|共6页
作者
Pannu Navraj S.; Skubak Pavol;
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作者单位

Leiden University,Leiden Univ Med Ctr;

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正文语种英语
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substructure determination; experimental phasing; multivariate statistics; direct methods; single-wavelength anomalous diffraction; Afro; ISOMORPHOUS-REPLACEMENT; SAD;

Multivariate estimation of substructure amplitudes for a single-wavelength anomalous diffraction experiment

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