دورية أكاديمية

A Comparison of Structure Determination of Small Organic Molecules by 3D Electron Diffraction at Cryogenic and Room Temperature

التفاصيل البيبلوغرافية
العنوان: A Comparison of Structure Determination of Small Organic Molecules by 3D Electron Diffraction at Cryogenic and Room Temperature
المؤلفون: Taimin Yang, Steve Waitschat, Andrew Kentaro Inge, Norbert Stock, Xiaodong Zou, Hongyi Xu
المصدر: Symmetry, Vol 13, Iss 11, p 2131 (2021)
بيانات النشر: MDPI AG, 2021.
سنة النشر: 2021
المجموعة: LCC:Mathematics
مصطلحات موضوعية: 3D ED, MicroED, electron crystallography, structure determination, cryogenic TEM, room temperature, Mathematics, QA1-939
الوصف: 3D electron diffraction (3D ED), also known as micro-crystal electron diffraction (MicroED), is a rapid, accurate, and robust method for structure determination of submicron-sized crystals. 3D ED has mainly been applied in material science until 2013, when MicroED was developed for studying macromolecular crystals. MicroED was considered as a cryo-electron microscopy method, as MicroED data collection is usually carried out in cryogenic conditions. As a result, some researchers may consider that 3D ED/MicroED data collection on crystals of small organic molecules can only be performed in cryogenic conditions. In this work, we determined the structure for sucrose and azobenzene tetracarboxylic acid (H4ABTC). The structure of H4ABTC is the first crystal structure ever reported for this molecule. We compared data quality and structure accuracy among datasets collected under cryogenic conditions and room temperature. With the improvement in data quality by data merging, it is possible to reveal hydrogen atom positions in small organic molecule structures under both temperature conditions. The experimental results showed that, if the sample is stable in the vacuum environment of a transmission electron microscope (TEM), the data quality of datasets collected under room temperature is at least as good as data collected under cryogenic conditions according to various indicators (resolution, I/σ(I), CC1/2 (%), R1, Rint, ADRA).
نوع الوثيقة: article
وصف الملف: electronic resource
اللغة: English
تدمد: 2073-8994
Relation: https://www.mdpi.com/2073-8994/13/11/2131; https://doaj.org/toc/2073-8994
DOI: 10.3390/sym13112131
URL الوصول: https://doaj.org/article/7b09203a5a5f4cba96bd9fe73f81d6a8
رقم الأكسشن: edsdoj.7b09203a5a5f4cba96bd9fe73f81d6a8
قاعدة البيانات: Directory of Open Access Journals
الوصف
تدمد:20738994
DOI:10.3390/sym13112131