Can I solve my structure by SAD phasing? Anomalous signal in SAD phasing

Terwilliger, Thomas C.; Bunkóczi, Gábor; Hung, Li-Wei; Zwart, Peter H.; Smith, Janet L.; Akey, David L.; Adams, Paul D.

doi:10.1107/S2059798315019269

Title: Can I solve my structure by SAD phasing? Anomalous signal in SAD phasing

Journal Article · Tue Mar 01 00:00:00 EST 2016 · Acta Crystallographica. Section D. Structural Biology

DOI:https://doi.org/10.1107/S2059798315019269· OSTI ID:1254849

Terwilliger, Thomas C. ^[1]; Bunkóczi, Gábor ^[2]; Hung, Li-Wei ^[1]; Zwart, Peter H. ^[3]; Smith, Janet L. ^[4]; Akey, David L. ^[4]; Adams, Paul D. ^[3]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of Cambridge (United Kingdom)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Univ. of Michigan, Ann Arbor, MI (United States)

A key challenge in the SAD phasing method is solving a structure when the anomalous signal-to-noise ratio is low. A simple theoretical framework for describing measurements of anomalous differences and the resulting useful anomalous correlation and anomalous signal in a SAD experiment is presented. Here, the useful anomalous correlation is defined as the correlation of anomalous differences with ideal anomalous differences from the anomalous substructure. The useful anomalous correlation reflects the accuracy of the data and the absence of minor sites. The useful anomalous correlation also reflects the information available for estimating crystallographic phases once the substructure has been determined. In contrast, the anomalous signal (the peak height in a model-phased anomalous difference Fourier at the coordinates of atoms in the anomalous substructure) reflects the information available about each site in the substructure and is related to the ability to find the substructure. A theoretical analysis shows that the expected value of the anomalous signal is the product of the useful anomalous correlation, the square root of the ratio of the number of unique reflections in the data set to the number of sites in the substructure, and a function that decreases with increasing values of the atomic displacement factor for the atoms in the substructure. This means that the ability to find the substructure in a SAD experiment is increased by high data quality and by a high ratio of reflections to sites in the substructure, and is decreased by high atomic displacement factors for the substructure.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: National Institutes of Health (NIH); USDOE Office of Science (SC)

Grant/Contract Number:: AC52-06NA25396; AC02-05CH11231; P01GM063210; P01AI055672

OSTI ID:: 1254849

Alternate ID(s):: OSTI ID: 1378754

Report Number(s):: LA-UR-15-22794; ACSDAD

Journal Information:: Acta Crystallographica. Section D. Structural Biology, Vol. 72, Issue 3; ISSN 2059-7983

Publisher:: IUCrCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 30 works

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