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docs: EXTERNAL_TEST_DATA takes the detector from the files, without an entry-vs-file list

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The image file is authoritative for the detector and the PDB entries'
detector fields are known to be unreliable, so the page no longer keeps
a per-entry conflict table (eighteen rows, among them 5MLN and 9H0Q) or
the paragraphs arguing individual cases. The intro bullet now says in
one clause that the file wins where the entry disagrees; the paragraph
on how marCCD and SMV rows fill the column stays. The table's values
are unchanged - 5MLN (miniCBF "PILATUS3 2M, S/N 24-0118") and 9H0Q (NXmx
description "Dectris EIGER1 Si 9M", E-18-0102) were re-read from the
headers and already matched.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_013nW6FNRP1bBJJ8pfHiByAT
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2026-09-22 19:36:14 +02:00
co-authored by Claude Opus 5
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@@ -23,8 +23,8 @@ the table below; the repositories themselves are cited in
reprocessing results; no quantity measured by Jungfraujoch appears on this page.
- **Detector is read out of the image files themselves** - the NXmx
`/entry/instrument/detector/description`, the miniCBF `# Detector:` header, the marCCD
instrument header or the SMV key block - because the detector named in a PDB entry is often
only approximate. Where the two differ, the difference is listed below the table.
instrument header or the SMV key block - which is authoritative where the PDB entry names a
different detector.
- Anything that could not be established from one of those sources is left blank.
## Datasets
@@ -306,11 +306,7 @@ The authors of the second letter also published their own reciprocal-space recon
6RLR data as a separate Zenodo record,
[10.5281/zenodo.6961763](https://doi.org/10.5281/zenodo.6961763).
## Detector: image file vs PDB entry
For 163 of the 164 PDB-coded rows both the image file and the PDB entry name a detector. (For
8XTG neither can be compared - the header reads `PILATUS XXX, S/N XX-XXX`.) The table above uses
the file value in every case, because the entry's label is often approximate.
## Detector column for marCCD and SMV files
marCCD and SMV files name the detector differently - or not at all. A marCCD file names no model:
its instrument header states the image dimensions and the pixel size, from which the plate size
@@ -321,50 +317,6 @@ Detector column carries what the file itself establishes: the plate size (`marCC
plate`), the comment's name where one is present (`Rayonix MX-300`), or the serial (`SMV, S/N
930`).
**Eighteen of the 163 genuinely conflict** - the two sources name detectors that cannot both be
right:
| PDB | PDB entry says | Image file says | Conflict |
|---|---|---|---|
| 5MLN | MARMOSAIC 225 mm CCD | PILATUS3 2M, S/N 24-0118, ESRF ID23 | model / size |
| 6FWC | DECTRIS EIGER X 4M | PILATUS 2MF, S/N 24-0109-F | model / size |
| 6JGJ | DECTRIS PILATUS3 6M | PILATUS3 300K, S/N 3-0226 | model / size |
| 6P8P | DECTRIS PILATUS3 S 6M | PILATUS 6M-F, S/N 60-0112-F | generation |
| 7ATG | DECTRIS PILATUS3 S 6M | PILATUS 6M-F, S/N 60-0117-F | generation |
| 7N2S | DECTRIS EIGER X 16M | PILATUS 6M, S/N 60-0101 | model / size |
| 8R5R | DECTRIS PILATUS 6M | Dectris EIGER2 CdTe 16M | model / size |
| 8RUD | DECTRIS PILATUS 6M | Dectris Eiger 16M, E-32-0107 | model / size |
| 9H0Q | DECTRIS EIGER X 16M | Dectris EIGER1 Si 9M, E-18-0102 | model / size |
| 9HNC | DECTRIS EIGER X 16M | PILATUS 6M-F, S/N 60-0117-F | model / size |
| 9KHR | MAR CCD 165 mm | marCCD, S/N 35, 3072 x 3072 pixels of 73.242 um | plate size |
| 9O0H | DECTRIS EIGER X 16M | Dectris EIGER2 Si 16M, S/N D021324 | generation |
| 9Q41 | DECTRIS PILATUS 6M | Dectris EIGER2 Si 16M | model / size |
| 9SL0 | DECTRIS PILATUS4 X 4M | Dectris EIGER2 Si 9M | model / size |
| 9UPT | RAYONIX MX300-HS | SMV, S/N 930, 3072 x 3072 pixels of 102.588 um | plate size |
| 9VX7 | DECTRIS EIGER X 9M | PILATUS3 6M, S/N 60-0133 | model / size |
| 9Z44 | DECTRIS EIGER X 9M | Dectris EIGER2 Si 9M, S/N E-18-0131 | generation |
| 9Z72 | DECTRIS EIGER X 16M | Dectris EIGER2 Si 16M, S/N E-32-0127 | generation |
For 9SL0 the file is decisive and the entry is wrong: 3108 x 3262 pixels of 75 um on 450 um
silicon, written by EIGER2 firmware `release-2022.1.2`, is an EIGER2 9M and not a PILATUS4 4M.
For 9KHR and 9UPT the file names no model, so the comparison is on geometry, and it is decisive
both times: 3072 x 3072 pixels of 73.242 um is a 225 mm plate, not the entry's 165 mm one, and
3072 x 3072 pixels of 102.588 um is a 315 mm plate, which no 300 mm detector has. The 6FWC
frames were written by the same PILATUS 2M-F, S/N 24-0109-F, that wrote the 5NW5 and 6TOC frames
at SLS X06DA, although the entry deposits an EIGER 4M at ESRF MASSIF-3.
The other 145 agree with their entry, up to how much each side states, which is not a conflict.
An NXmx `description` often gives the model and size but no generation (`Dectris Eiger 16M`)
where the entry names one (`DECTRIS EIGER X 16M`); a miniCBF header sometimes names a generation
(`PILATUS3 6M`) that the entry leaves off (`DECTRIS PILATUS 6M`), as for 6YQF, 7PH1, 7QIS, 7YZX,
8XTE and 9YZK. Other rows differ as `DECTRIS EIGER X 9M` against the file's `Dectris EIGER1 Si
9M`, `MARMOSAIC 300 mm CCD` against a comment reading `Rayonix MX-300` (the same detector under
its later brand), or by a serial number or an `-F` suffix the entry leaves off. The ADSC entries
(`ADSC QUANTUM 315`, `ADSC QUANTUM 315r`) have SMV files of 3072 x 3072 pixels of 0.1026 mm
(0.102592 mm for 6NEN), a 315 mm detector; the marCCD files are 225 mm plates where the entry
names a 225 mm detector and 300 mm plates where it names a 300 mm one.
## Deposited models and structure factors
164 of the 171 datasets have a released PDB entry, and RCSB