《生命科学》 2025, 37(7): 818-827

X射线晶体学在生物大分子研究中的应用与展望

肖清洁 , 吴婷婷 , 顾亦君 , 秦文明^*

中国科学院上海高等研究院国家蛋白质科学研究(上海)设施，上海 201210

摘　要：

X 射线晶体学作为解析生物大分子高分辨率三维结构的重要技术，在蛋白质功能研究与药物研发中发挥重要作用。国家蛋白质( 上海) 设施晶体学线站自开放运行以来，通过在数据采集能力、自动换样系统、探测器配置及数据处理流程等关键环节不断优化，全面提升了线站的整体性能，提高了结构解析的效率。依托高亮度同步辐射光源与成熟的自动化技术平台，晶体学线站助力用户在药物设计、病毒机制解析、基因编辑、植物免疫等多个研究领域取得了一系列具有国际影响力的成果，已助力发表相关论文2 000余篇，累计在PDB 数据库中发布高质量生物大分子三维结构近5 000 个。未来，晶体学线站将持续推进技术创新，强化与冷冻电镜、核磁共振、小角散射和人工智能结构预测等方法的互补应用，拓展从静态结构解析到动态机制研究的能力，为生命科学研究和精准药物开发提供坚实的技术支撑。

通讯作者：秦文明 , Email:qinwenming@sari.ac.cn

Application and prospects of X-ray crystallography in biomacromolecules

XIAO Qing-Jie , WU Ting-Ting , GU Yi-Jun , QIN Wen-Ming^*

National Facility for Protein Science in Shanghai, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201210, China

Abstract:

X-ray crystallography is one of the most important techniques for studying the detailed 3D structures of biomacromolecules. It plays a key role in understanding how proteins work and in supporting drug development. Since the crystallography beamline at the National Facility for Protein Science (Shanghai) became operational, many improvements have been made in areas such as data collection, automated sample handling, detector setup, and data processing. These upgrades have made the platform faster and more efficient for solving structures. Due to its high-brightness synchrotron source and advanced automation systems, this facility has helped researchers make important discoveries in fields like drug design, virus research, gene editing, and plant immunity. So far, it has supported the publication of over 2,000 scientific papers and contributed nearly 5,000 high-quality biomolecular structures to the Protein Data Bank (PDB). In the future, the crystallography beamline will continue to innovate and work together with other structural biology methods, such as cryo-electron microscopy, nuclear magnetic resonance, small-angle scattering, and AI-based structure prediction. These combined approaches will help scientists move beyond static snapshots of molecules to better understand how they function and change, offering strong support for life science research and precision drug discovery.

Communication Author：QIN Wen-Ming , Email:qinwenming@sari.ac.cn