shelx_check.py refines the row's published structure (manifest key "cod", cached from the
Crystallography Open Database into the site's cod_cache) against rugnux's p.hkl with one fixed
recipe: data reindexed into the COD setting (lowest-R1 integer matrix), non-H anisotropic, H fixed,
EXTI, MERG 2, three rounds of SHELXL's suggested weights. It records R1/wR2/GooF/EXTI/WGHT/residual
density/R(int)/R(sigma)/K of the strongest bin and a fixed-model R1(F) (|Fc| of the COD model as
published, gemmi). Reported, never scored. The report gets a small-molecule table; compare lists
SHELXL R1/wR2/GooF/EXTI deltas; report/compare fill the check in for older runs.
COD entries matched by Niggli-reduced cell and space group: aspirin 7050897, citric acid 5000063,
HEPES 2224210, YAG 2003066, L-cystine 1513328 (2005, replaces the 1959 model for refinement),
cytidine 2001311, 3,5-dinitrobenzoic acid 4510615, L-alanine 2104782, metformin HCl 2108029,
NiCl2(dppe) 2012031. cuhf2 has no reference cell and no match: left without one.
SHELXL is called, not shipped (site key "shelxl" or PATH; it comes with CCP4).
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
7eed4a5e0b