From f3c3ea5d3c989a650ee3c5448ecc4f3b64d374fe Mon Sep 17 00:00:00 2001 From: Filip Leonarski Date: Wed, 7 Oct 2026 17:09:05 +0200 Subject: [PATCH] battery: add 2ygz to the open arm A P21 crystal in the same form as 2xfw, but pseudo-merohedrally twinned with a twin fraction of 0.33 at an obliquity of 0.29 deg. That is the largest twin fraction at the highest obliquity in the arm. The PDB entry was withdrawn, so the reference cell and resolution come from Table 1 of Campeotto et al. (2018) Sci. Rep. 8, 14876, and the set runs without a model. Co-Authored-By: Claude Opus 5.5 (1M context) Claude-Session: https://claude.ai/code/session_01SVmAWnzCmRKAXVUCdc4iNi --- tools/battery/open.json | 1 + 1 file changed, 1 insertion(+) diff --git a/tools/battery/open.json b/tools/battery/open.json index 9ec614ccf..a72fe4c70 100644 --- a/tools/battery/open.json +++ b/tools/battery/open.json @@ -184,6 +184,7 @@ {"id": "4bwl", "input": "4bwl/y137a_sial5m_MS_1_001.img", "wavelength": 0.9795, "ref": {"sg": "P 1 21 1", "sgno": 4, "cell": [55.97, 143.22, 83.41, 90, 109.51, 90], "dmin": 2.0}, "tags": ["smv", "monoclinic", "twin", "pseudo-merohedral"]}, {"id": "2wnq", "input": "2wnq/I2-3_data_MS_1_001.img", "wavelength": 0.9702, "ref": {"sg": "P 1 21 1", "sgno": 4, "cell": [54.63, 142.77, 84.487, 90, 108.99, 90], "dmin": 1.8}, "tags": ["smv", "monoclinic", "twin", "pseudo-merohedral"]}, {"id": "2xfw", "input": "2xfw/E192N_alone_MS_1_001.img", "wavelength": 0.9796, "ref": {"sg": "P 1 21 1", "sgno": 4, "cell": [78.11, 116.53, 83.74, 90, 117.95, 90], "dmin": 1.65}, "tags": ["smv", "monoclinic", "twin", "pseudo-merohedral"]}, + {"id": "2ygz", "input": "2ygz/E192NY137F_pyr_MS_1_001.img", "wavelength": 0.9796, "ref": {"sg": "P 1 21 1", "sgno": 4, "cell": [78.0, 116.7, 83.7, 90, 118.06, 90], "dmin": 1.8}, "tags": ["smv", "monoclinic", "twin", "pseudo-merohedral"]}, {"id": "2wnn", "input": "2wnn/wt_pyr_pos3_MS_3_001.img", "wavelength": 0.92, "ref": {"sg": "P 1 21 1", "sgno": 4, "cell": [54.693, 142.456, 83.626, 90, 109.16, 90], "dmin": 1.65}, "tags": ["smv", "monoclinic", "twin", "pseudo-merohedral"]}, {"id": "2wnz", "input": "2wnz/E192_pyr_MS_1_001.img", "wavelength": 0.9796, "ref": {"sg": "P 1 21 1", "sgno": 4, "cell": [56.921, 143.041, 83.918, 90, 109.79, 90], "dmin": 1.85}, "tags": ["smv", "monoclinic", "pseudo-symmetry"]}, {"id": "6oww", "input": "6oww/data/t1_1_00001.cbf", "wavelength": 1.3857, "ref": {"sg": "P 1 21 1", "sgno": 4, "cell": [85.832, 86.015, 214.34, 90.0, 89.91, 90.0], "dmin": 3.84}, "tags": ["cbf", "monoclinic", "pseudo-symmetry"]},