A Comparison of Structure Determination of Small Organic Molecules by 3D Electron Diffraction at Cryogenic and Room Temperature
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 macromol...
Guardado en:
| Autores principales: | , , , , , |
|---|---|
| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
MDPI AG
2021
|
| Materias: | |
| Acceso en línea: | https://doaj.org/article/7b09203a5a5f4cba96bd9fe73f81d6a8 |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| id |
oai:doaj.org-article:7b09203a5a5f4cba96bd9fe73f81d6a8 |
|---|---|
| record_format |
dspace |
| spelling |
oai:doaj.org-article:7b09203a5a5f4cba96bd9fe73f81d6a82021-11-25T19:06:58ZA Comparison of Structure Determination of Small Organic Molecules by 3D Electron Diffraction at Cryogenic and Room Temperature10.3390/sym131121312073-8994https://doaj.org/article/7b09203a5a5f4cba96bd9fe73f81d6a82021-11-01T00:00:00Zhttps://www.mdpi.com/2073-8994/13/11/2131https://doaj.org/toc/2073-89943D 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 (H<sub>4</sub>ABTC). The structure of H<sub>4</sub>ABTC 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>I</i>/<i>σ</i>(<i>I</i>), <i>CC</i><sub>1/2</sub> (%), <i>R</i><sub>1</sub>, <i>R</i><sub>int</sub>, ADRA).Taimin YangSteve WaitschatAndrew Kentaro IngeNorbert StockXiaodong ZouHongyi XuMDPI AGarticle3D EDMicroEDelectron crystallographystructure determinationcryogenic TEMroom temperatureMathematicsQA1-939ENSymmetry, Vol 13, Iss 2131, p 2131 (2021) |
| institution |
DOAJ |
| collection |
DOAJ |
| language |
EN |
| topic |
3D ED MicroED electron crystallography structure determination cryogenic TEM room temperature Mathematics QA1-939 |
| spellingShingle |
3D ED MicroED electron crystallography structure determination cryogenic TEM room temperature Mathematics QA1-939 Taimin Yang Steve Waitschat Andrew Kentaro Inge Norbert Stock Xiaodong Zou Hongyi Xu A Comparison of Structure Determination of Small Organic Molecules by 3D Electron Diffraction at Cryogenic and Room Temperature |
| description |
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 (H<sub>4</sub>ABTC). The structure of H<sub>4</sub>ABTC 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>I</i>/<i>σ</i>(<i>I</i>), <i>CC</i><sub>1/2</sub> (%), <i>R</i><sub>1</sub>, <i>R</i><sub>int</sub>, ADRA). |
| format |
article |
| author |
Taimin Yang Steve Waitschat Andrew Kentaro Inge Norbert Stock Xiaodong Zou Hongyi Xu |
| author_facet |
Taimin Yang Steve Waitschat Andrew Kentaro Inge Norbert Stock Xiaodong Zou Hongyi Xu |
| author_sort |
Taimin Yang |
| title |
A Comparison of Structure Determination of Small Organic Molecules by 3D Electron Diffraction at Cryogenic and Room Temperature |
| title_short |
A Comparison of Structure Determination of Small Organic Molecules by 3D Electron Diffraction at Cryogenic and Room Temperature |
| title_full |
A Comparison of Structure Determination of Small Organic Molecules by 3D Electron Diffraction at Cryogenic and Room Temperature |
| title_fullStr |
A Comparison of Structure Determination of Small Organic Molecules by 3D Electron Diffraction at Cryogenic and Room Temperature |
| title_full_unstemmed |
A Comparison of Structure Determination of Small Organic Molecules by 3D Electron Diffraction at Cryogenic and Room Temperature |
| title_sort |
comparison of structure determination of small organic molecules by 3d electron diffraction at cryogenic and room temperature |
| publisher |
MDPI AG |
| publishDate |
2021 |
| url |
https://doaj.org/article/7b09203a5a5f4cba96bd9fe73f81d6a8 |
| work_keys_str_mv |
AT taiminyang acomparisonofstructuredeterminationofsmallorganicmoleculesby3delectrondiffractionatcryogenicandroomtemperature AT stevewaitschat acomparisonofstructuredeterminationofsmallorganicmoleculesby3delectrondiffractionatcryogenicandroomtemperature AT andrewkentaroinge acomparisonofstructuredeterminationofsmallorganicmoleculesby3delectrondiffractionatcryogenicandroomtemperature AT norbertstock acomparisonofstructuredeterminationofsmallorganicmoleculesby3delectrondiffractionatcryogenicandroomtemperature AT xiaodongzou acomparisonofstructuredeterminationofsmallorganicmoleculesby3delectrondiffractionatcryogenicandroomtemperature AT hongyixu acomparisonofstructuredeterminationofsmallorganicmoleculesby3delectrondiffractionatcryogenicandroomtemperature AT taiminyang comparisonofstructuredeterminationofsmallorganicmoleculesby3delectrondiffractionatcryogenicandroomtemperature AT stevewaitschat comparisonofstructuredeterminationofsmallorganicmoleculesby3delectrondiffractionatcryogenicandroomtemperature AT andrewkentaroinge comparisonofstructuredeterminationofsmallorganicmoleculesby3delectrondiffractionatcryogenicandroomtemperature AT norbertstock comparisonofstructuredeterminationofsmallorganicmoleculesby3delectrondiffractionatcryogenicandroomtemperature AT xiaodongzou comparisonofstructuredeterminationofsmallorganicmoleculesby3delectrondiffractionatcryogenicandroomtemperature AT hongyixu comparisonofstructuredeterminationofsmallorganicmoleculesby3delectrondiffractionatcryogenicandroomtemperature |
| _version_ |
1718410286405255168 |