Pub Date : 2023-07-07DOI: 10.1107/s2053273323098376
G. Audette
{"title":"You would think 1.2 Å resolution would be enough for structure solution…","authors":"G. Audette","doi":"10.1107/s2053273323098376","DOIUrl":"https://doi.org/10.1107/s2053273323098376","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":"139361519","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}
Pub Date : 2023-07-07DOI: 10.1107/s205327332309798x
Ambarneil Saha, Alexander J. Pattison, Matthew Mecklenburg, Aaron Brewster, P. Ercius, Jose A. Rodriguez
Microcrystal electron diffraction (microED) has recently morphed into an increasingly mainstream technique in structural chemistry. Its ability to interrogate nanocrystals orders of magnitude too small for conventional X - ray diffraction has enabled solid -state structure elucidation of several species previously considered impossible to solve using X -ray crystallogr aphy. Nevertheless, selected area aperture-enabled microED remains thwarted by the presence of disordered, overlapping, or otherwise poorly diffracting domains, all of which routinely conspire to diminish data quality. Just as insufficient crystal size histor ically stymied conventional X - ray methods, these nanoscale defects frequently prohibit structure solution using classical microED. To overcome this, we apply 4D scanning transmission electron microscopy (4D - STEM) in conjunction with electron diffraction tomography to interrogate crystal structures spanning a wide gamut of chemical space, including beam-sensitive organometallic complexes and biomolecular organic compounds. 4D - STEM leverages a scanning nanobeam to record ED patterns at an array of real-space points defined by a 2D raster scan across a user -selected region of a crystalline specimen. For instance, within an illuminated area of 500 nm 2, individual diffraction patterns can be collected every 5 nm. Conceptually, therefore, 4D – STEM provides an inherently serial approach to diffraction, simply localized with nanoscale precision onto the canvas of a single crystal. Our results represent the fi rst 4D - STEM structures phased ab initio by direct methods. Unlike standard microED, data acquisition in 4D - STEM is not constrained by the shape or size of the SA aperture. Instead, 4D - STEM enables the ex post facto construction of bespoke virtual apertures, allowing for precise real - space localization of exactly which domains of crystal contributed to pro ductive Bragg diffraction in reciprocal space. We refer to these regions as coherently diffracting zones (CDZs). This empowers us to discard unwanted signal from poorly diffracting domains, rotationally misoriented
{"title":"Beyond MicroED: ab initio crystal structures using 4D-STEM","authors":"Ambarneil Saha, Alexander J. Pattison, Matthew Mecklenburg, Aaron Brewster, P. Ercius, Jose A. Rodriguez","doi":"10.1107/s205327332309798x","DOIUrl":"https://doi.org/10.1107/s205327332309798x","url":null,"abstract":"Microcrystal electron diffraction (microED) has recently morphed into an increasingly mainstream technique in structural chemistry. Its ability to interrogate nanocrystals orders of magnitude too small for conventional X - ray diffraction has enabled solid -state structure elucidation of several species previously considered impossible to solve using X -ray crystallogr aphy. Nevertheless, selected area aperture-enabled microED remains thwarted by the presence of disordered, overlapping, or otherwise poorly diffracting domains, all of which routinely conspire to diminish data quality. Just as insufficient crystal size histor ically stymied conventional X - ray methods, these nanoscale defects frequently prohibit structure solution using classical microED. To overcome this, we apply 4D scanning transmission electron microscopy (4D - STEM) in conjunction with electron diffraction tomography to interrogate crystal structures spanning a wide gamut of chemical space, including beam-sensitive organometallic complexes and biomolecular organic compounds. 4D - STEM leverages a scanning nanobeam to record ED patterns at an array of real-space points defined by a 2D raster scan across a user -selected region of a crystalline specimen. For instance, within an illuminated area of 500 nm 2, individual diffraction patterns can be collected every 5 nm. Conceptually, therefore, 4D – STEM provides an inherently serial approach to diffraction, simply localized with nanoscale precision onto the canvas of a single crystal. Our results represent the fi rst 4D - STEM structures phased ab initio by direct methods. Unlike standard microED, data acquisition in 4D - STEM is not constrained by the shape or size of the SA aperture. Instead, 4D - STEM enables the ex post facto construction of bespoke virtual apertures, allowing for precise real - space localization of exactly which domains of crystal contributed to pro ductive Bragg diffraction in reciprocal space. We refer to these regions as coherently diffracting zones (CDZs). This empowers us to discard unwanted signal from poorly diffracting domains, rotationally misoriented","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"41 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361528","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}
Pub Date : 2023-07-07DOI: 10.1107/s2053273323097826
Jared M. Allred, Eslam M. Elbakry, Jacob F. Phillips, Top B. Rawot Chhetri
{"title":"A comprehensive validation and reassessment of the rutile aristotype's distortion tree using representational analysis and crystal chemistry concepts","authors":"Jared M. Allred, Eslam M. Elbakry, Jacob F. Phillips, Top B. Rawot Chhetri","doi":"10.1107/s2053273323097826","DOIUrl":"https://doi.org/10.1107/s2053273323097826","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"5 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361563","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}
Pub Date : 2023-07-07DOI: 10.1107/s2053273323096547
Zoe M. Wright, K. J. Butay, I. Wilson, Geoff A. Mueller, M. Borgnia, Robin E. Stanley
{"title":"Understanding preferences for double-stranded RNA cleavage by SARS-Cov-2 enzyme Nsp15","authors":"Zoe M. Wright, K. J. Butay, I. Wilson, Geoff A. Mueller, M. Borgnia, Robin E. Stanley","doi":"10.1107/s2053273323096547","DOIUrl":"https://doi.org/10.1107/s2053273323096547","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361568","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}
Pub Date : 2023-07-07DOI: 10.1107/s2053273323098625
Eunhye Jung
JULGI is the RNA binding protein(RBP), especially to G-quadruplex. In vivo , it directly binds to the SMXL5 5’UTR which is a precursor of SMXL5, a positive regulator of phloem differentiation of plant, and then induces G-quadruplex formation to restrict the translation. Although JULGI has important roles in transport capacity, plant gr owth, and fi nally crop yield, how JULGI interacts with G-quadruplex is not known yet. Also, JULGI has a unique feature that sets it apart from other G-quadruplex binding proteins. Unlike others, JULGI has a preference for RNA over DNA and it can not only stabilize but also induce the G-quadruplex. So, I try to understand the binding mechanism between JULGI and G-quadruplex in molecular level by crystallography and biochemical assay. Currently, I aim to fi nd the condition where JULGI is stabilized and use various types of G - quadruplex to verify the difference between them. This future finding will be helpful to design a new strategy for increasing crop yield.
{"title":"Interaction between JULGI and G-quadruplex: prominent factor of strategy for improving crop yield","authors":"Eunhye Jung","doi":"10.1107/s2053273323098625","DOIUrl":"https://doi.org/10.1107/s2053273323098625","url":null,"abstract":"JULGI is the RNA binding protein(RBP), especially to G-quadruplex. In vivo , it directly binds to the SMXL5 5’UTR which is a precursor of SMXL5, a positive regulator of phloem differentiation of plant, and then induces G-quadruplex formation to restrict the translation. Although JULGI has important roles in transport capacity, plant gr owth, and fi nally crop yield, how JULGI interacts with G-quadruplex is not known yet. Also, JULGI has a unique feature that sets it apart from other G-quadruplex binding proteins. Unlike others, JULGI has a preference for RNA over DNA and it can not only stabilize but also induce the G-quadruplex. So, I try to understand the binding mechanism between JULGI and G-quadruplex in molecular level by crystallography and biochemical assay. Currently, I aim to fi nd the condition where JULGI is stabilized and use various types of G - quadruplex to verify the difference between them. This future finding will be helpful to design a new strategy for increasing crop yield.","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"82 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361570","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}
Pub Date : 2023-07-07DOI: 10.1107/s2053273323097954
K. McLaughlin
{"title":"Path to PUI as a protein crystallographer","authors":"K. McLaughlin","doi":"10.1107/s2053273323097954","DOIUrl":"https://doi.org/10.1107/s2053273323097954","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"65 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361571","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}
Pub Date : 2023-07-07DOI: 10.1107/s2053273323097905
Juan Manuel García-Ruiz
{"title":"Exploring the impact of crystals on mind and art","authors":"Juan Manuel García-Ruiz","doi":"10.1107/s2053273323097905","DOIUrl":"https://doi.org/10.1107/s2053273323097905","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"27 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361574","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}
Pub Date : 2023-07-07DOI: 10.1107/s2053273323099813
M. Mcleod, Sarah Barwell, T. Holyoak, Robert Thorne
{"title":"The temperature-dependent activity and structural changes of enzymes revealed using multi-temperature crystallography","authors":"M. Mcleod, Sarah Barwell, T. Holyoak, Robert Thorne","doi":"10.1107/s2053273323099813","DOIUrl":"https://doi.org/10.1107/s2053273323099813","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"33 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361581","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}
Pub Date : 2023-07-07DOI: 10.1107/s2053273323097528
D. Phelan, Feng Ye, Hong Zheng, E. Krivyakina, A. Samarakoon, P. LaBarre, J. Neu, Theo Siegrist, Stephan Rosenkranz, Sergey Syzranov, Arthur Ramirez
{"title":"The geometrically frustrated spin glass (Fe<sub>1−<i>p</i> </sub>Ga<sub> <i>p</i> </sub>)<sub>2</sub>TiO<sub>5</sub>","authors":"D. Phelan, Feng Ye, Hong Zheng, E. Krivyakina, A. Samarakoon, P. LaBarre, J. Neu, Theo Siegrist, Stephan Rosenkranz, Sergey Syzranov, Arthur Ramirez","doi":"10.1107/s2053273323097528","DOIUrl":"https://doi.org/10.1107/s2053273323097528","url":null,"abstract":"","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"445 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361593","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}
Pub Date : 2023-07-07DOI: 10.1107/s2053273323099035
B. Frandsen
MnTe is an antiferromagnetic semiconductor known for its outstanding thermoelectric performance, which is driven largely by short - range magnetic correlations present in the system through a mechanism known as paramagnon drag. Less well studied is the effect of these magnetic correlations on the crystal structure through magnetostructural coupling; in fact, very little is known in general about magnetostructural effects driven by short-range magnetic order, regardless of the specific material system. To shed light on this topic, we present a combined x-ray and neutron total scattering study of MnTe as a function of temperature. We find that MnTe exhibits the largest known spontaneous magnetovolume effect for an antiferromagnet, with a magnetically driven volume contraction of nearly 1%. Through combined atomic and magnetic pair distribution function (PDF) analysis, we demonstrate that this structural response couples linearly to the local magnetic order parameter, starting with short-range correlations above the Neel temperature and continuing into the long-range ordered state. This linear coupling is notable because it contrasts sharply with the typical quadratic coupling to the long-range ordered magnetic moment, pointing to a novel mechanism of spontaneous magnetostructural coupling in MnTe. We propose an explanation of this behavior and discuss its significance for other families of magnetostructurally active antiferromagnets. In addition to providing unique insight into magnetostructural effects driven by short-range magnetism, this study also highlights the power of combined atomic and magnetic PDF analysis for magnetic materials.
碲化锰是一种反铁磁性半导体，因其出色的热电性能而闻名于世，这种性能主要是由系统中存在的短程磁相关性通过一种称为顺磁子拖动的机制驱动的。这些磁相关性通过磁结构耦合对晶体结构产生的影响研究较少；事实上，无论具体的材料系统如何，人们对短程磁序驱动的磁结构影响知之甚少。为了揭示这一主题，我们结合 X 射线和中子全散射研究了 MnTe 的温度函数。我们发现，MnTe 具有已知反铁磁体中最大的自发磁体积效应，其磁驱动体积收缩率接近 1%。通过原子和磁对分布函数（PDF）的综合分析，我们证明了这种结构响应与局部磁有序参数呈线性耦合，从尼尔温度以上的短程相关性开始，一直持续到长程有序状态。这种线性耦合之所以引人注目，是因为它与长程有序磁矩的典型二次耦合形成了鲜明对比，表明了锰碲中自发磁结构耦合的新机制。我们提出了对这种行为的解释，并讨论了它对其他磁结构活性反铁磁体家族的意义。除了对短程磁性驱动的磁结构效应提供了独特的见解之外，这项研究还凸显了对磁性材料进行原子和磁性 PDF 分析的威力。
{"title":"Exceptionally large magnetovolume effect in MnTe driven by a novel magnetostructural coupling mechanism","authors":"B. Frandsen","doi":"10.1107/s2053273323099035","DOIUrl":"https://doi.org/10.1107/s2053273323099035","url":null,"abstract":"MnTe is an antiferromagnetic semiconductor known for its outstanding thermoelectric performance, which is driven largely by short - range magnetic correlations present in the system through a mechanism known as paramagnon drag. Less well studied is the effect of these magnetic correlations on the crystal structure through magnetostructural coupling; in fact, very little is known in general about magnetostructural effects driven by short-range magnetic order, regardless of the specific material system. To shed light on this topic, we present a combined x-ray and neutron total scattering study of MnTe as a function of temperature. We find that MnTe exhibits the largest known spontaneous magnetovolume effect for an antiferromagnet, with a magnetically driven volume contraction of nearly 1%. Through combined atomic and magnetic pair distribution function (PDF) analysis, we demonstrate that this structural response couples linearly to the local magnetic order parameter, starting with short-range correlations above the Neel temperature and continuing into the long-range ordered state. This linear coupling is notable because it contrasts sharply with the typical quadratic coupling to the long-range ordered magnetic moment, pointing to a novel mechanism of spontaneous magnetostructural coupling in MnTe. We propose an explanation of this behavior and discuss its significance for other families of magnetostructurally active antiferromagnets. In addition to providing unique insight into magnetostructural effects driven by short-range magnetism, this study also highlights the power of combined atomic and magnetic PDF analysis for magnetic materials.","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"76 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361615","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}
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