Łukasz Kokosza, Marianna Marciszko-Wiąckowska, Marek Przybylski, Zbigniew Mitura
{"title":"X-ray characterization of perovskite superlattices with the help of Monte Carlo modelling","authors":"Łukasz Kokosza, Marianna Marciszko-Wiąckowska, Marek Przybylski, Zbigniew Mitura","doi":"10.1107/S160057672500370X","DOIUrl":"https://doi.org/10.1107/S160057672500370X","url":null,"abstract":"<p>Artificial perovskite superlattices can be examined in detail with X-ray diffraction. Experimental diffractograms contain a large number of intensity peaks and, in principle, theoretical interpretations can be carried out using a model of an ideal superlattice. However, many of the theoretical peaks do not appear in experimental patterns (or appear with strongly modified shapes). Diffraction effects for superlattices seem to be very sensitive to the presence of defects of different kinds. Therefore, it is useful to consider structural imperfections when analysing multilayers composed of perovskite oxides. We first present an idealized model of a superlattice, assuming the Bragg–Brentano geometry for X-ray measurements, and then we discuss in detail a statistical model of the superlattice structure. The practical application of the statistical approach is demonstrated for a La<sub>0.67</sub>Sr<sub>0.33</sub>MnO<sub>3</sub>/BaTiO<sub>3</sub> superlattice.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 4","pages":"1138-1148"},"PeriodicalIF":2.8,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144773957","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"AutoPD: an integrated meta-pipeline for high-throughput X-ray crystallography data processing and structure determination","authors":"Xin Zhang, Haikai Sun, Yu Hu, Zengru Li, Zhi Geng, Zengqiang Gao, Quan Hao, Fazhi Qi, Wei Ding","doi":"10.1107/S1600576725003218","DOIUrl":"https://doi.org/10.1107/S1600576725003218","url":null,"abstract":"<p>The advent of hybrid pixel array detectors and fully automated data acquisition workflows has revolutionized synchrotron light sources, enabling high-throughput collection of diffraction data from biological macromolecular crystals. However, these advancements have also created an urgent need for efficient and fully automated data processing pipelines. To address this challenge, we introduce <i>AutoPD</i>, an open-source high-throughput meta-pipeline for automated data processing and structure determination. Developed for the biological macromolecular crystallography beamline at the High Energy Photon Source in Beijing, <i>AutoPD</i> is also accessible to other academic and synchrotron users. By integrating cutting-edge parallel computing strategies, <i>AlphaFold</i>-assisted molecular replacement, a direct-method-based dual-space-iteration approach for model building, and an adaptive decision-making strategy that dynamically selects the optimal modeling pathway based on data quality and intermediate results, <i>AutoPD</i> streamlines the process from raw diffraction data and sequence files to high-precision structural models. When benchmarked against 186 recently deposited X-ray diffraction datasets from the Protein Data Bank, <i>AutoPD</i> successfully determined structures for 92% of cases, achieving map–model correlation values of at least 0.5 between density-modified electron density maps and the generated models. These results highlight the robustness and efficiency of <i>AutoPD</i> in addressing the challenges of modern structural biology, setting a new standard for automated structure determination.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 3","pages":"746-758"},"PeriodicalIF":5.2,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144207113","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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