EXTERNAL_TEST_DATA.md gains a row per dataset in the existing form - deposited
beamline, resolution, space group, cell and title from the RCSB API, source
repository with its citable DOI, and the detector read out of the image files
themselves. Every DOI was resolved before it was written down; one differs from the
pattern the rest follow (5EPE is 10.18430/m3159c, not the m3<pdbid> form), which is
the reason the page insists on resolving them rather than constructing them.
Seven of the 51 name a detector in the PDB entry that the files contradict, now
listed with the others. Two are not merely a model or size: one deposited as a
"MAR CCD 165 mm" writes a 225 mm plate, and one deposited as a "RAYONIX MX300-HS"
writes SMV with 315 mm geometry. marCCD and SMV headers name no model at all, so
the Detector column carries what those headers do state - plate size, serial - and
the page explains that.
A new section gives the composition of the round: repository, file format as the
files are on disk, facility and crystal system. It is metadata about the
depositions, not measurement: no quantity measured by this software appears on the
page, as the page's own preamble promises. The format spread is the point of the
round, and is why Rugnux now reads marCCD, SMV and gzipped miniCBF natively.
ACKNOWLEDGEMENT.md adds XRDa, the archive three of these came from, in the form the
preceding documentation sweep settled on for a repository with no canonical citation
paper: name, link and what it asks to be cited, and no substitute reference.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
leonarski_fandClaude Opus 5
7fecd11337
