The CC1/2-logistic auto resolution cutoff extended the fall-off crossing
by "one shell" = s_range/10, where s_range spans to the detector edge. On
a low-res crystal read out by a high-res-configured detector (integration
runs to the ~1.4 A edge), that range is dominated by high-res noise, so
one "shell" is a huge step in s that overshoots the true fall-off by ~1 A:
Benas_3's CC1/2=0.30 crossing at 3.77 A was pushed to 2.98 A, Benas_7's
4.04 A to 2.97 A. The logistic fit itself is accurate; only the extension
was wrong.
Anchor the extension to the range actually kept and reported (low-res
plateau -> the crossing), (s_cross - s_lo)/10, instead of the detector-edge
range. Benas_3 -> 3.60 A, Benas_7 -> 3.85 A. The change is monotonic in
(crossing - edge) and always coarser (never adds noise): zero change for
crystals diffracting to the edge, negligible for well-diffracting ones,
and only meaningful where the detector over-reaches the diffraction limit.
Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
leonarski_fandClaude Opus 4.8
a854523fee