Small Angle Scattering News

02/14 wwPDB News

An outcome of a project aimed to test and benchmark different approaches for modeling SAS profiles from PDB coordinates has been published:

A round-robin approach provides a detailed assessment of biomolecular small-angle scattering data reproducibility and yields consensus curves for benchmarking
Trewhella, J., Vachette, P., Bierma, J., Blanchet, C., Brookes, E., Chakravarthy, S., Chatzimagas, L., Cleveland, T. E., Cowieson, N., Crossett, B., Duff, A. P., Franke, D., Gabel, F., Gillilan, R. E., Graewert, M., Grishaev, A., Guss, J. M., Hammel, M., Hopkins, J., Huang, Q., Hub, J. S., Hura, G. L., Irving, T. C., Jeffries, C. M., Jeong, C., Kirby, N., Krueger, S., Martel, A., Matsui, T., Li, N., Perez, J., Porcar, L., Prange, T., Rajkovic, I., Rocco, M., Rosenberg, D. J., Ryan, T. M., Seifert, S., Sekiguchi, H., Svergun, D., Teixeira, S., Thureau, A., Weiss, T. M., Whitten, A. E., Wood, K. & Zuo, X.
(2022) Acta Cryst. D78: 1315-1336 doi: 10.1107/S2059798322009184

In total, 171 SAXS and 76 SANS measurements for five proteins (ribonuclease A, lysozyme, xylanase, urate oxidase and xylose isomerase) were collected and analyzed centrally. In the process, new methods for data comparing and merging were developed. The data produced for this effort has been deposited in the SAS Biological Data Bank (SASBDB) as consensus data along with the contributing individual data sets.

In addition, a chapter describing the work done to establish the 2017 publication guidelines for biomolecular SAS, the establishment of the SASBDB, and the evolution and outcomes of the benchmarking project has been published:

Chapter One - Data quality assurance, model validation, and data sharing for biomolecular structures from small-angle scattering
Jill Trewhella
(2023) Methods in Enzymology 678: 1-22 doi: 10.1016/bs.mie.2022.11.002

These publications reflect the activities of the wwPDB Small Angle Scattering task force (SAStf) that first met with Chair Jill Trewhella in 2012. The SAStf was instrumental in progressing the important work that has led to biomolecular SAS being increasingly accepted as a mainstream structural biology technique.

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