leonarski_fandClaude Opus 5
24dcaf4e67
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A companion to rugnux_vs_xds.py, asking a different question. That one compares merging statistics against another program's reduction of the same images; this one asks what an independent party already decided the images were worth - the deposited model, its published resolution and its published R-free - and compares against that. The runs are deliberately bare: --model and nothing else. No space group, no cell, no resolution limit. Anything told to the program is a thumb on the scale, and the question is what a bare invocation reaches on its own. The R-free it reports is a validation number rather than a refinement result: the deposited model is placed rigid-body against our merge and the free residual of that placement is what is compared. The depositor's published R-free came from full refinement against their own reduction, so it is the harder number, and the comparison is deliberately unfair in their favour. Entries are identified by directory name, which must be the PDB entry ID; metadata and coordinates come from the RCSB API. The sweep is resumable, since a hundred datasets is hours. Co-Authored-By: Claude Opus 5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01EFEJG6WBQv8th4UJFNe53N
