ArticleActa crystallographica. Section D, Structural biology2022
xia2.multiplex: a multi-crystal data-analysis pipeline.
Article in Acta crystallographica. Section D, Structural biology, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 50 papers.
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Who cites it
50 citing papers in PubMed.
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- Crystal structure determination of an FeActa crystallographica. Section E, Crystallographic communications · 2026Article
- YdbL directly modulates YdbH-YnbE bridge formation to maintainbioRxiv : the preprint server for biology · 2026Article
- Multi-Crystal X-Ray Diffraction (MCXRD) Bridges the Crystallographic Characterisation Gap in Chemistry and Materials Science: Application to MOFs.Angewandte Chemie (International ed. in English) · 2026Article
- Structural and Biochemical Characterization ofACS bio & med chem Au · 2026Article
- Crystal structure of Schistosoma mansoni cathepsin D1 in complex with a nanobody reveals the conformation of the propeptide-bound state.Acta crystallographica. Section D, Structural biology · 2026Article
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- Gluebodies Offer a Route To Improve Crystal Reliability and Diversity through Transferable Nanobody Mutations That Introduce Constitutive Close Contacts.ACS central science · 2025Article
- Structure, Function and Dynamics of mCoral, a pH-Responsive Engineered Variant of the mCherry Fluorescent Protein with Improved Hydrogen Peroxide Tolerance.International journal of molecular sciences · 2025Article
- Divergent viral phosphodiesterases for immune signaling evasion.Cell host & microbe · 2025Article
- Antigenic landscape of Nipah virus attachment glycoprotein analysis reveals a protective immunodominant epitope across species.NPJ vaccines · 2025Article
- Preclinical assessment of two FcγRI-specific antibodies that competitively inhibit immune complex-FcγRI binding to suppress autoimmune responses.Nature communications · 2025Article
- Polymorphism and Thermally Induced Structural Transformation in Semiconducting Cd(II) Coordination Polymers.Inorganic chemistry · 2025Article
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- Structural biology at the National Synchrotron Light Source II.Journal of synchrotron radiation · 2025Article
- An enzymatic dual-oxa Diels-Alder reaction constructs the oxygen-bridged tricyclic acetal unit of (-)-anthrabenzoxocinone.Nature chemistry · 2025Article
- Enhanced intensity-based clustering of isomorphous multi-crystal data sets in the presence of subtle variations.Acta crystallographica. Section D, Structural biology · 2025Article
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13 authors.
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Abstract
In macromolecular crystallography, radiation damage limits the amount of data that can be collected from a single crystal. It is often necessary to merge data sets from multiple crystals; for example, small-wedge data collections from micro-crystals, in situ room-temperature data collections and data collection from membrane proteins in lipidic mesophases. Whilst the indexing and integration of individual data sets may be relatively straightforward with existing software, merging multiple data sets from small wedges presents new challenges. The identification of a consensus symmetry can be problematic, particularly in the presence of a potential indexing ambiguity. Furthermore, the presence of non-isomorphous or poor-quality data sets may reduce the overall quality of the final merged data set. To facilitate and help to optimize the scaling and merging of multiple data sets, a new program, xia2.multiplex, has been developed which takes data sets individually integrated with DIALS and performs symmetry analysis, scaling and merging of multi-crystal data sets. xia2.multiplex also performs analysis of various pathologies that typically affect multi-crystal data sets, including non-isomorphism, radiation damage and preferential orientation. After the description of a number of use cases, the benefit of xia2.multiplex is demonstrated within a wider autoprocessing framework in facilitating a multi-crystal experiment collected as part of in situ room-temperature fragment-screening experiments on the SARS-CoV-2 main protease.
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