ArticleActa crystallographica. Section D, Structural biology2019
Non-merohedral twinning: from minerals to proteins.
Article in Acta crystallographica. Section D, Structural biology, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed.
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- Two metrics for quantifying systematic errors in diffraction experiments: systematic errors in the variance of the observed intensities and agreement factor gap.Journal of applied crystallography · 2025Article
- Crystal structure and Hirshfeld surface analysis of the fungicide metconazole.Acta crystallographica. Section E, Crystallographic communications · 2025Article
- Tungsten-anisole complex provides 3,6-substituted cyclohexenes for highly diversified chemical libraries.Science advances · 2024Article
- Modes and model building in SHELXE.Acta crystallographica. Section D, Structural biology · 2024Article
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- IndiumJournal of applied crystallography · 2023Article
- IndiumJournal of applied crystallography · 2023Article
- Crystal structures of four organic salts of trihexyphenidyl at 90 K.Acta crystallographica. Section E, Crystallographic communications · 2023Article
- MrParse: finding homologues in the PDB and the EBI AlphaFold database for molecular replacement and more.Acta crystallographica. Section D, Structural biology · 2022Article
- Isolation and Properties of the Long Elusive Deep Blue Soluble [KAngewandte Chemie (International ed. in English) · 2022Article
- Practical hints and tips for solution of pseudo-merohedric twins: three case studies.Acta crystallographica. Section E, Crystallographic communications · 2021Article
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5 authors.
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Abstract
In contrast to twinning by merohedry, the reciprocal lattices of the different domains of non-merohedral twins do not overlap exactly. This leads to three kinds of reflections: reflections with no overlap, reflections with an exact overlap and reflections with a partial overlap of a reflection from a second domain. This complicates the unit-cell determination, indexing, data integration and scaling of X-ray diffraction data. However, with hindsight it is possible to detwin the data because there are reflections that are not affected by the twinning. In this article, the successful solution and refinement of one mineral, one organometallic and two protein non-merohedral twins using a common strategy are described. The unit-cell constants and the orientation matrices were determined by the program CELL_NOW. The data were then integrated with SAINT. TWINABS was used for scaling, empirical absorption corrections and the generation of two different data files, one with detwinned data for structure solution and refinement and a second one for (usually more accurate) structure refinement against total integrated intensities. The structures were solved by experimental phasing using SHELXT for the first two structures and SHELXC/D/E for the two protein structures; all models were refined with SHELXL.
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