Accurate assessment of mass, models and resolution by small-angle scattering

Robert P. Rambo () and John A. Tainer ()
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Robert P. Rambo: Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
John A. Tainer: Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

Nature, 2013, vol. 496, issue 7446, 477-481

Abstract: Abstract Modern small-angle scattering (SAS) experiments with X-rays or neutrons provide a comprehensive, resolution-limited observation of the thermodynamic state. However, methods for evaluating mass and validating SAS-based models and resolution have been inadequate. Here we define the volume of correlation, Vc, a SAS invariant derived from the scattered intensities that is specific to the structural state of the particle, but independent of concentration and the requirements of a compact, folded particle. We show that Vc defines a ratio, QR, that determines the molecular mass of proteins or RNA ranging from 10 to 1,000 kilodaltons. Furthermore, we propose a statistically robust method for assessing model-data agreements (χ2free) akin to cross-validation. Our approach prevents over-fitting of the SAS data and can be used with a newly defined metric, RSAS, for quantitative evaluation of resolution. Together, these metrics (Vc, QR, χ2free and RSAS) provide analytical tools for unbiased and accurate macromolecular structural characterizations in solution.

Date: 2013
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DOI: 10.1038/nature12070

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