Two first-pass decisions taken on frame counts at their noise floor, both found on a hexagonal
small-molecule crystal embedded in a powder of its own microcrystals (the non-ice powder rings
index on the crystal's own cell; 13-16% of the pooled validation spots lie on the lattice):
- Sparse lattice. A lattice whose pooled spots fall under the per-frame floor (20%) is integrated
on every frame only if fewer than 1/6 of the validation frames clear the floor. At 12/60 the floor
was kept, so only the frames in the upper tail of the same population were integrated: 267 of
1800 frames merged, 22.7k rocking events -> 4.2k fulls, completeness 74%. The bar is now the
majority (score < N/2). 25 keV sweep: completeness 74% -> 99% to 0.56 A, frames rejected
1533 -> 137, SHELXL R1 (COD model) 0.150 -> 0.156 / 0.150 -> 0.139 depending on the COD entry.
No other set of the overnight battery (open, in-house, private) is in the changed band
(pooled < 20% with 10-29 of 60 frames).
- Axis sign. The opposite spindle sign was adopted on 1/60 frames against 0/60; every rescue after
that ran on the wrong sign and the 20 keV sweep ended in "No crystal lattice found" (with some
compiler flags the file's sign scored 9/60 and the run indexed). The flipped lattice must now
also beat chance on the pooled spots, the test the run puts its final lattice to; a sparse
pattern at the right sign still passes (2/60 frames, 89% of the validation spots). 20 keV
sweep: fails -> P 61 2 2, 5.41/56.0 A, SHELXL R1 0.137 (was 0.76 in the runs that indexed).
tools/battery/shelx_check.py: the fixed-model R1(F) now fits SHELXL's extinction coefficient
together with the scale (scan over x), since extinction belongs to the crystal and otherwise
dominates the strongest reflections (HEPES 0.099 -> 0.059).
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01K5K8jvPPbmCrbqnWkddTuB
leonarski_fandClaude Opus 5.5
67b4d91130