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Figure 3
Simulated SAXS data for parvalbumin (PDB ID 1pal), with terbium atoms in two calcium-binding sites of the protein. Regular, wavelength-independent scattering (top panel, black) was computed with CRYSOL in default mode, while anomalous scattering (top panel, red) was evaluated with CRYSOL in anomalous mode, at the LIII absorption edge of terbium (7517 eV). Experimental data were simulated with IMSIM at two parvalbumin concentrations, 10 and 50 mg ml−1. DATCMP was used to compare regular and anomalous scattering at the two concentrations, showing greater differences at 50 mg ml−1 (details in Table 1[link]). Residual plots on the bottom panel more clearly depict the differences between regular and anomalous scattering at 10 (black) and 50 mg ml−1 (red). At both concentrations, there is a reduction in forward scattering at the absorption edge. The difference between regular and anomalous SAXS is partly obscured by noise at 10 mg ml−1 but is more clearly visible at 50 mg ml−1 parvalbumin.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 54| Part 1| February 2021| Pages 343-355
https://doi.org/10.1107/S1600576720013412
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