Universal parameters of bulk-solvent masks

Urzhumtsev, A.; Adams, P.; Afonine, P.

doi:10.1107/S2053273324000299

Acta Crystallographica Section A
Acta Crystallographica
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Figure 4
The variation in ΔR⁽⁴⁾ calculated for the test set of 2077 models when moving from the conventional set of mask parameters to the selected set $[r_{\rm solv}^0, r_{\rm shrink}^0, d_{\rm grid}^0]$ of optimal values. Each point corresponds to an individual model. The plots show the distribution of the variation in ΔR⁽⁴⁾ (vertical) versus (left) the variation ΔR in the overall R factor calculated for the whole set of reflections and (right) the R⁽⁴⁾ value itself. For the model of 3b6a (indicated by red arrows) the values (0.64; 0.92) become (0.26; 0.36) after the removal of isolated small-volume regions appearing in the new mask.

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ISSN: 2053-2733

Volume 80| Part 2| March 2024| Pages 194-201

https://doi.org/10.1107/S2053273324000299

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