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In situ studies of molecular copper compounds for highly selective purification of ethylene 原位研究用于高选择性乙烯净化的分子铜化合物
Acta Crystallographica Section A Foundations and Advances Pub Date : 2023-07-07 DOI: 10.1107/s2053273323098881
Peter W. Stephens, Rasika H. V. Dias, Andrey A. Yakovenko
{"title":"In situ studies of molecular copper compounds for highly selective purification of ethylene","authors":"Peter W. Stephens, Rasika H. V. Dias, Andrey A. Yakovenko","doi":"10.1107/s2053273323098881","DOIUrl":"https://doi.org/10.1107/s2053273323098881","url":null,"abstract":"Purification of ethylene from ethylene -ethane mixtures is an important and challenging industrial process, currently performed by highly energy-intensive cryogenic distillation. We have been studying the reversible reaction of C2H4 with various molecular pyrazolate complexes of copper, and fi nd that they are extremely selective for ethylene vs. ethane.1 -4 A typical gas-phase adsorption/desorption reaction, which occurs at 320 K – 343 K at atmospheric pressure, is illustrated in Fig. 1. We have performed in situ powder diffraction measurements of the repeated adsorption and desorption of ethylene from dense powders of several copper pyrazolate complexes at beamline 17 - BM of the Advanced Photon Source.2,3 We have determined previously unknown structures of several of the compounds and monitor the conversion between phases with and without adsorbed ethylene. It is truly remarkable that the subject molecules reversibly pass between trimer and dimer structures in the solid state upon reaction with ethylene.","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"22 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139362151","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A disulfide bridge survey and library 二硫桥调查和图书馆
Acta Crystallographica Section A Foundations and Advances Pub Date : 2023-07-07 DOI: 10.1107/s2053273323096304
Christopher J. Williams, Sushrit Pasumarthy, Jane S Richardson
{"title":"A disulfide bridge survey and library","authors":"Christopher J. Williams, Sushrit Pasumarthy, Jane S Richardson","doi":"10.1107/s2053273323096304","DOIUrl":"https://doi.org/10.1107/s2053273323096304","url":null,"abstract":"Disulfide bridges between cysteine sidechains are one of the more unusual features of protein macromolecules. They provide a strong, stabilizing, covalent connection between sequence - distant parts of a protein. Previous efforts by the Richardson Lab to compile a comprehensive library of disulfide conformations were frustrated by our datasets being in sufficiently large in the face of the huge conformational space afforded by disulfides’ 5 chi torsions (more than lysine!). Now, enabled by the Top2018 dataset, we present our survey of disulfide bridges. Disulfides have great conformational diversity. This diversity is matched by the diversity of proteins and structural contexts they appear in. Nevertheless, disulfide conformations are often conserved among proteins with similar functions. Some conformations are even unique to certain protein families. Others are conserved according to their position relative to secondary structure. This library will aid in selection of appropriate disulfides in model building and in MolProbity-style validation of experimental and predicted models.","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"13 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139362156","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Operations of the National Crystallization Center: two decades of high-throughput crystallization efforts fueled by structural genomics 国家结晶中心的运作：结构基因组学推动的二十年高通量结晶工作
Acta Crystallographica Section A Foundations and Advances Pub Date : 2023-07-07 DOI: 10.1107/s205327332309928x
Gabrielle R. Budziszewski, Tiffany R. Wright, M. E. Snell, Miranda L. Lynch, Sarah E J Bowman
{"title":"Operations of the National Crystallization Center: two decades of high-throughput crystallization efforts fueled by structural genomics","authors":"Gabrielle R. Budziszewski, Tiffany R. Wright, M. E. Snell, Miranda L. Lynch, Sarah E J Bowman","doi":"10.1107/s205327332309928x","DOIUrl":"https://doi.org/10.1107/s205327332309928x","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"3 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139362173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Innovating together: how strategic academic–industry collaboration can drive advances in materials discovery and create economic and socio-economic benefits 共同创新：学术界与产业界的战略合作如何推动材料发现的进步并创造经济和社会经济效益
Acta Crystallographica Section A Foundations and Advances Pub Date : 2023-07-07 DOI: 10.1107/s2053273323097619
Nick Vukotic, Anton Dmitrienko
{"title":"Innovating together: how strategic academic–industry collaboration can drive advances in materials discovery and create economic and socio-economic benefits","authors":"Nick Vukotic, Anton Dmitrienko","doi":"10.1107/s2053273323097619","DOIUrl":"https://doi.org/10.1107/s2053273323097619","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"20 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361665","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Developing training and educational resources in biomolecular structural biology for diverse audiences 为不同受众开发生物分子结构生物学方面的培训和教育资源
Acta Crystallographica Section A Foundations and Advances Pub Date : 2023-07-07 DOI: 10.1107/s2053273323097097
Shuchismita Dutta
{"title":"Developing training and educational resources in biomolecular structural biology for diverse audiences","authors":"Shuchismita Dutta","doi":"10.1107/s2053273323097097","DOIUrl":"https://doi.org/10.1107/s2053273323097097","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"26 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361681","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A complete micro-electron diffraction (MicroED) solution for fast structure determination of macromolecules and small molecules 用于快速确定大分子和小分子结构的完整微电子衍射 (MicroED) 解决方案
Acta Crystallographica Section A Foundations and Advances Pub Date : 2023-07-07 DOI: 10.1107/s2053273323097346
Jonathan R. Herrmann, Natalie Young, A. Kotecha
{"title":"A complete micro-electron diffraction (MicroED) solution for fast structure determination of macromolecules and small molecules","authors":"Jonathan R. Herrmann, Natalie Young, A. Kotecha","doi":"10.1107/s2053273323097346","DOIUrl":"https://doi.org/10.1107/s2053273323097346","url":null,"abstract":"X - ray diffraction using synchrotron radiation established a routine single-crystal structure determination workflow for small and macromolecules; however, these experiments require large, well -ordered crystals (50 - 100 μm). Growing large protein crystals is a critical bottleneck that is either time-consuming or challenging to overcome, and often smaller crystals are more attainable. Although microfocus beamlines can analyze crystals as small as 10 - 50 μm, they are prone to radiation damage or diffract X - rays weakly, limiting achievable resolution. Electrons are more advantageous than X - rays for the analysis of very small crystals (well below 1 μm in size) because accelerated electrons scatter more readily than X - rays, resulting in a stronger signal from thinner samples. Micro - or nano-crystal elect ron diffraction (MicroED) is thus well - suited for the analysis of small crystals, producing high-resolution 3D structures of small chemical compounds or biological macromolecules. MicroED","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"170 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361735","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Fragment-based screening approach reveals non-orthosteric pockets in the search for allosteric inhibitors of tau-tubulin kinase 1 基于片段的筛选方法揭示了寻找tau-tubulin激酶1异位抑制剂的非正位口袋
Acta Crystallographica Section A Foundations and Advances Pub Date : 2023-07-07 DOI: 10.1107/s2053273323099126
Robert P. Hayes, Edward DiNunzio, Mahdieh Yazdani, Justyna Sikorska, Yili Chen, S. Tyagarajan, Younghee Park, Amy Lee, Cesar Reyes, Daniel Burschowsky, Matthias Zebisch, Yangsi Ou, Marina Bukhtiyarova, Shahriar Niroomand, Yuan Tian, Shawn J. Stachel, Hua Su, Jacqueline D. Hicks, Daniel F. Wyss
{"title":"Fragment-based screening approach reveals non-orthosteric pockets in the search for allosteric inhibitors of tau-tubulin kinase 1","authors":"Robert P. Hayes, Edward DiNunzio, Mahdieh Yazdani, Justyna Sikorska, Yili Chen, S. Tyagarajan, Younghee Park, Amy Lee, Cesar Reyes, Daniel Burschowsky, Matthias Zebisch, Yangsi Ou, Marina Bukhtiyarova, Shahriar Niroomand, Yuan Tian, Shawn J. Stachel, Hua Su, Jacqueline D. Hicks, Daniel F. Wyss","doi":"10.1107/s2053273323099126","DOIUrl":"https://doi.org/10.1107/s2053273323099126","url":null,"abstract":",","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"88 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361908","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Filament formation drives catalysis of glutaminase 丝状物的形成驱动谷氨酰胺酶的催化作用
Acta Crystallographica Section A Foundations and Advances Pub Date : 2023-07-07 DOI: 10.1107/s2053273323097875
Shi Feng, Cody Aplin, Thuy-Tien T. Nguyen, R. Cerione
{"title":"Filament formation drives catalysis of glutaminase","authors":"Shi Feng, Cody Aplin, Thuy-Tien T. Nguyen, R. Cerione","doi":"10.1107/s2053273323097875","DOIUrl":"https://doi.org/10.1107/s2053273323097875","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"28 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361978","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Semi- and self-supervised approaches to space group and Bravais lattice determination 确定空间群和布拉维网格的半监督和自监督方法
Acta Crystallographica Section A Foundations and Advances Pub Date : 2023-07-07 DOI: 10.1107/s2053273323099163
William D. Ratcliff
{"title":"Semi- and self-supervised approaches to space group and Bravais lattice determination","authors":"William D. Ratcliff","doi":"10.1107/s2053273323099163","DOIUrl":"https://doi.org/10.1107/s2053273323099163","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139362001","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Magnetic structure analysis of NiPS3−x Se x NiPS3-x Se x 的磁结构分析
Acta Crystallographica Section A Foundations and Advances Pub Date : 2023-07-07 DOI: 10.1107/s2053273323098066
Mario Lopez, Ryan Stadel, Efrain E. Rodriguez
{"title":"Magnetic structure analysis of NiPS<sub>3−<i>x</i> </sub>Se<sub> <i>x</i> </sub>","authors":"Mario Lopez, Ryan Stadel, Efrain E. Rodriguez","doi":"10.1107/s2053273323098066","DOIUrl":"https://doi.org/10.1107/s2053273323098066","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"28 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139362010","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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