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.; Pérez, J.; Porcar, L.; Prangé, 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.

doi:10.1107/S2059798322009184

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 7
I(q) versus q and dimensionless Kratky [(qR_g)²I(q)/I(0) versus qR_g] plots for the consensus data (open black squares) overlaid with the profiles predicted by WAXSiS (red), CRYSOL (cyan), Pepsi-SAXS (orange) and FoXS (blue) from the crystal structures. Every second or third experiment point is omitted for clarity. I(q) versus q plots are offset vertically, while the Kratky plots are stacked vertically so that for each panel the dashed lines are for (qR_g)²I(q)/I(0) = 0.0 or 1.1 for the plots above or below, respectively. The solid black reference lines in the Kratky plots are at qR_g = 1.73. Error bars are standard errors based on propagated counting statistics.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 78| Part 11| November 2022| Pages 1315-1336

https://doi.org/10.1107/S2059798322009184

Open

access

Follow Acta Cryst. D

Search IUCr Journals		doi		Advanced search
Author		volume	page