From f2ef7355c849705f4915dc051e9dd593ba90674d Mon Sep 17 00:00:00 2001 From: Filip Leonarski Date: Wed, 23 Sep 2026 14:42:56 +0200 Subject: [PATCH] tools/battery: an index-4 superstructure set for the open arm 6z9g, P 1 21 1, 120.306 93.815 126.951 / 105.201, 1.76 A, 2300 frames on an EIGER X 4M (ESRF ID30B; Zenodo 10.5281/zenodo.3874714, CC BY, 12.8 GB). Its deposited cell is an index-4 superstructure of the sublattice a/2, b, c/2: four copies of each of two entities, whose NCS pairs superpose as the XOR-closed trio of near-pure translations (1/2,0,0), (0,0,1/2) and (1/2,0,1/2), rmsd 0.18-0.22 A with 5-9 deg of libration. It is the only such entry among the 283 multi-copy PDB entries that declare a raw-data DOI, and the corpus had no index-4 case at all: every pseudo-translation it carries is index 2 or a setting artefact. Co-Authored-By: Claude Opus 5 (1M context) Claude-Session: https://claude.ai/code/session_013nW6FNRP1bBJJ8pfHiByAT --- tools/battery/open.json | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/tools/battery/open.json b/tools/battery/open.json index 33cdc1b18..b7350c677 100644 --- a/tools/battery/open.json +++ b/tools/battery/open.json @@ -168,5 +168,6 @@ {"id": "7raa", "input": "7raa/A6_1_00001.cbf", "ref": {"sg": "P 43 21 2", "sgno": 96, "cell": [66.372, 66.372, 298.302, 90.0, 90.0, 90.0], "dmin": 2.69}, "tags": ["cbf"]}, {"id": "9fcf", "input": "9fcf/IBCH-05-p03x03_3_00001.cbf.gz", "ref": {"sg": "P 4", "sgno": 75, "cell": [91.301, 91.301, 35.836, 90.0, 90.0, 90.0], "dmin": 2.36}, "tags": ["cbf"]}, {"id": "9h0q", "input": "9h0q/Bc2lCnter-pma127_2_master.h5", "ref": {"sg": "H 3 2", "sgno": 155, "cell": [169.506, 169.506, 344.036, 90.0, 90.0, 120.0], "dmin": 2.55}, "tags": ["h5"]}, - {"id": "5ky6", "input": "5ky6/C11_1_001.img", "ref": {"sg": "P 1 21 1", "sgno": 4, "cell": [84.511, 57.253, 164.016, 90.0, 102.57, 90.0], "dmin": 1.941}, "tags": ["marccd"]} + {"id": "5ky6", "input": "5ky6/C11_1_001.img", "ref": {"sg": "P 1 21 1", "sgno": 4, "cell": [84.511, 57.253, 164.016, 90.0, 102.57, 90.0], "dmin": 1.941}, "tags": ["marccd"]}, + {"id": "6z9g", "input": "6z9g/HASE01-ga1o2_w1_2_1_master.h5", "ref": {"sg": "P 1 21 1", "sgno": 4, "cell": [120.306, 93.815, 126.951, 90.0, 105.201, 90.0], "dmin": 1.76}, "tags": ["h5", "tncs"]} ]}