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Figure 3
Evaluation of the success rate of substructure determination against the anomalous signal, Bijvoet ratio and SNR using 100 SAD datasets. (a) Fraction of heavy-atom sites correctly identified as a function of the anomalous signal calculated with the first method. (b) Fraction of sites correctly identified as a function of the anomalous signal calculated with the second method. (c) Fraction of sites correctly identified plotted against the Bijvoet ratio (in units of percentage). (d) Fraction of sites correctly identified plotted against the SNR. Note that the anomalous signal is in units of σ, which is the standard deviation of the anomalous difference electron-density map. Each symbol in the graph represents a single dateset. The circle, triangle and square represent the X-SAD dataset (X represents iodine, bromine or metal ions), S-SAD dataset and Se-SAD dataset, respectively. The substructure searches carried out with default parameters are shown in blue and the red ones indicate substructures failed to be determined initially but that could be solved by further adjustment of some parameters.

IUCrJ
Volume 11| Part 4| July 2024| Pages 587-601
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524004846