New perspectives in macromolecular powder diffraction using single‐photon‐counting strip detectors: high‐resolution structure of the pharmaceutical peptide octreotide,Acta Crystallographica Section A: Foundations and Advances

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New perspectives in macromolecular powder diffraction using single‐photon‐counting strip detectors: high‐resolution structure of the pharmaceutical peptide octreotide
Acta Crystallographica Section A: Foundations and Advances ( IF 1.9 ) Pub Date : 2021-03-17 , DOI: 10.1107/s2053273321001698
Maria Spiliopoulou ₁ , Fotini Karavassili ₁ , Dimitris Panagiotis Triandafillidis ₁ , Alexandros Valmas ₁ , Stavroula Fili ₁ , Christos Kosinas ₁ , Kleomenis Barlos ₂ , Kostas K Barlos ₂ , Mickael Morin ₃ , Mathilde L Reinle-Schmitt ₃ , Fabia Gozzo ₃ , Irene Margiolaki ₁

Affiliation

Advances in instrumentation, as well as the development of powerful crystallographic software have significantly facilitated the collection of high‐resolution diffraction data and have made X‐ray powder diffraction (XRPD) particularly useful for the extraction of structural information; this is true even for complex molecules, especially when combined with synchrotron radiation. In this study, in‐line with past instrumental profile studies, an improved data collection strategy exploiting the MYTHEN II detector system together with significant beam focusing and tailored data collection options was introduced and optimized for protein samples at the Material Science beamline at the Swiss Light Source. Polycrystalline precipitates of octreotide, a somatostatin analog of particular pharmaceutical interest, were examined with this novel approach. XRPD experiments resulted in high angular and d‐spacing (1.87 Å) resolution data, from which electron‐density maps of enhanced quality were extracted, revealing the molecule's structural properties. Since microcrystalline precipitates represent a viable alternative for administration of therapeutic macromolecules, XRPD has been acknowledged as the most applicable tool for examining a wide spectrum of physicochemical properties of such materials and performing studies ranging from phase identification to complete structural characterization.

中文翻译：

使用单光子计数条检测器进行大分子粉末衍射的新视角：药物肽奥曲肽的高分辨率结构

仪器的进步以及强大的晶体学软件的开发极大地促进了高分辨率衍射数据的收集，并使 X 射线粉末衍射 (XRPD) 特别适用于提取结构信息；即使对于复杂的分子也是如此，尤其是当与同步加速器辐射结合时。在这项研究中，与过去的仪器剖面研究一致，改进的数据收集策略利用 MYTHEN II 检测器系统以及重要的光束聚焦和定制的数据收集选项被引入并针对 Swiss Light 材料科学光束线上的蛋白质样品进行了优化来源。用这种新方法检测了奥曲肽的多晶沉淀物，这是一种具有特殊药学价值的生长抑素类似物。d-间距（1.87 Å）分辨率数据，从中提取了质量更高的电子密度图，揭示了分子的结构特性。由于微晶沉淀物是治疗性大分子给药的可行替代方案，因此 XRPD 已被公认为用于检查此类材料的广泛理化性质并进行从相识别到完整结构表征的研究的最适用工具。

更新日期：2021-05-04

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