leonarski_fandClaude Opus 4.8
1b6831a2d3
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The de-novo space-group determination (point-group intensity correlation plus the second-moment / twinning test) ran on the full resolution range, including noise-dominated high-res shells. There a single artifact - a zinger the box sum integrates whole, or a weak-reflection profile-fit runaway - has an astronomical resolution-normalised E (I / <I>_shell with <I>_shell ~ 0) and wrecks the normalised statistics, so the search collapses to P1. Re-scale the P1 search pass with a <I/sigma> >= 1 cut over thin resolution shells (POINTLESS-style: determine symmetry where there is signal). Only this pass is cut; the final in-symmetry merge keeps the full range, so no output resolution is lost. A manual --scaling-high-resolution, if coarser, wins. Battery of 24 rotation crystals: box-sum lysoC_14 P1 -> P41212; and with the default gaussian integrator three previously mis-assigned crystals now get the correct space group (cytC_10 155->152, EP_cs_01-24 5->4, Ins_I_3 196->197), with no space-group regressions. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>