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- W2153441504 abstract "Low-resolution macromolecular shapes as obtained from a Small Angle X-ray Scattering (SAXS) analyses often can provide low-resolution macromolecular shapes of macromolecules and their complexes and important insights in biological function. We present a novel and computationally efficient method for shape reconstruction from SAXS data, operating at accelerated speeds. The program can find high quality molecular shapes in less than two minutes, thus providing real-time feedback during SAXS experiments. The methods are implemented in the program sastbx.shapeup as part of an open source software package, ‘the small angle scattering toolbox (sastbx)’. The molecular shapes are represented using orthogonal 3D polynomials, the zernike polynomials. The shape databases can be customized to generate more relevant results. The results are validated from systematical tests with simulated and experimental data. Automated real time feedback to experimentalists can enhance experiment design and throughput. Figure 1. Summary of sastbx.shapeup results, highlighting model recovery based on simulated data of PISA model 2P6N. In 81 seconds, sastbx.shape estimates the radius of gyration, and simultaneously optimizes the radius while searching for the best model. Note that proposed model #8 is constructed from model 2P6N." @default.
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- W2153441504 date "2011-02-01" @default.
- W2153441504 modified "2023-09-27" @default.
- W2153441504 title "Accelerated Macromolecular Solution Shape Recovery from Small Angle Scattering Data" @default.
- W2153441504 doi "https://doi.org/10.1016/j.bpj.2010.12.1909" @default.
- W2153441504 hasPublicationYear "2011" @default.
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