Dear all,
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
<https://doi.org/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 theSAS Biological Data Bank (SASBDB)
<https://www.sasbdb.org/>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 bench-marking 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
<https://doi.org/10.1016/bs.mie.2022.11.002>
These publications reflect the activities of thewwPDB Small Angle
Scattering task force (SAStf) <https://www.wwpdb.org/task/sas>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.
Read this news on the wwPDB website:
https://www.wwpdb.org/news/news?year=2023#63d97fafc031758bf1c30fed
Kind regards,
Deborah Harrus
PDBe
--
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Deborah Harrus, Ph.D.
Lead Annotator
PDBe - Protein Data Bank in Europe
European Bioinformatics Institute (EMBL-EBI)
European Molecular Biology Laboratory
Wellcome Trust Genome Campus
Hinxton
Cambridge CB10 1SD UK
http://www.PDBe.org
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