Acta Crystallographica Section A Foundations and Advances最新文献_第8页

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

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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

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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

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Challenges and successes in determining the structure of arginyltransferase 1 (ATE1) 确定精氨酰转移酶 1（ATE1）结构的挑战和成功经验

Acta Crystallographica Section A Foundations and Advances Pub Date : 2023-07-07 DOI: 10.1107/s2053273323097917

Aaron T. Smith

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Structural and biochemical investigation of a novel natural product amination domain 新型天然产物氨基化结构域的结构和生化研究

Acta Crystallographica Section A Foundations and Advances Pub Date : 2023-07-07 DOI: 10.1107/s2053273323098054

Michael R. Rankin, D. Khare, Estefanía Martínez Valdivia, David H. Sherman, W. Gerwick, A. Mapp, Janet L. Smith

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Time-resolved reciprocal-space mapping of ferroelectric perovskites under an alternating electric field 交变电场下铁电包晶石的时间分辨倒易空间绘图

Acta Crystallographica Section A Foundations and Advances Pub Date : 2023-07-07 DOI: 10.1107/s2053273323098960

H. Choe

{"title":"Time-resolved reciprocal-space mapping of ferroelectric perovskites under an alternating electric field","authors":"H. Choe","doi":"10.1107/s2053273323098960","DOIUrl":"https://doi.org/10.1107/s2053273323098960","url":null,"abstract":"Na 0.5Bi0.5TiO 3 (NBT) is interesting as a potential lead-free piezoelectric and intriguing as the model system for the crystallography of perovskites. The average / local structures of NBT are frequently debated, while their relationship to the physical properties is unclear. The previous reports [1] of the monoclinic (Cc) average symmetry of NBT structure motivate for the in-depth studies of the processes, which are triggered to the polarization rotation and its implication for the physical properties. It is therefore particularly interesting to investigate the response of NBT to such external inﬂuences as electric ﬁeld, change of a temperature or high-pressure, where polarization rotation may be observed and described. The aim of this work is to probe the lattice response of NBT single crystal to an external electric ﬁeld. We implemented stroboscopic time-resolved X -ray diﬀraction (descripted in [2]) to acquire high -resolution reciprocal space maps as a functi on of time and triangular-shaped 100 Hz cyclic electric ﬁeld. We focused at the reciprocal space region around {004} reﬂection and carefully mapped it in -situ using state-of -the- art X - ray optics and synchrotron radiation source (P08 beamline at PETRA III and KMC-3 XPP at BESSY II). We observed that reciprocal space maps are separated into two peak components, where the separation magnitude follows electric ﬁeld (see the ﬁgure). The similar radial separation of {00l} was used as the evidence of non - rhombohe dral (monoclinic) average symmetry in NBT [1]. We analysed this separation by ﬁ tting the observed two -dimensional intensity maps with a pair of two -dimensional Pseudo-Voigt functions to track the individual peaks independently. The results are discussed in the framework of the proposed monoclinic symmetry and allowed polarization rotation.","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":"139361513","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

Voltage-gated potassium channels 电压门控钾通道

Acta Crystallographica Section A Foundations and Advances Pub Date : 2023-07-07 DOI: 10.1107/s2053273323096109

Shengjie Feng

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Complex host structures and phase transitions in fast-charging lithium-ion battery anodes from diffraction and complementary techniques 从衍射和互补技术看快速充电锂离子电池阳极中的复杂主结构和相变

Acta Crystallographica Section A Foundations and Advances Pub Date : 2023-07-07 DOI: 10.1107/s2053273323099230

Kent Griffith

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Hierarchical structures of polysaccharides 多糖的分层结构

Acta Crystallographica Section A Foundations and Advances Pub Date : 2023-07-07 DOI: 10.1107/s2053273323096730

Yimin Mao

引用次数: 0

Refinement of crystal structures at ultralow resolution with assistance from AlphaFold modeling and Rosetta optimization 在 AlphaFold 建模和 Rosetta 优化的帮助下，以超低分辨率完善晶体结构

Acta Crystallographica Section A Foundations and Advances Pub Date : 2023-07-07 DOI: 10.1107/s2053273323099758

Wen Wang, Wayne A. Hendrickson

{"title":"Refinement of crystal structures at ultralow resolution with assistance from AlphaFold modeling and Rosetta optimization","authors":"Wen Wang, Wayne A. Hendrickson","doi":"10.1107/s2053273323099758","DOIUrl":"https://doi.org/10.1107/s2053273323099758","url":null,"abstract":"Crystals of large macromolecular complexes often diﬀract quite poorly, typically having high solvent content, relatively feeb le lattice contacts, quite weak subunit associations, and somewhat ﬂ exible interdomain linkages. Although resolution may be limited to dmin > 7-8 Å, the diﬀraction amplitudes should suﬃce, in principle, to specify conformational torsion angles; however, at such ultralow resolution, realizing and maintaining a suitable model within the radius of reﬁnement convergence is a challenge. Important insights into biological processes may be obtained, but only if structural validity can be assured. Having successfully reﬁned a four - copy structure of Hsp70 DnaK in the S-state at 7.7 Å resolution as rigid bodies (Wang et al. , Mol. Cell 81 , 3919, 2021), we set out to reﬁne a crystal structure of ryanodine receptor RyR1 at 8.0 Å resolution by having multiple quasi - rigid bodies to comprise the 5037 residues in each protomer of the RyR1 -tetramer as complexed with calstabin. After molecular replacement from a 65% -complete cryo-EM model at 3.6 Å resolution (des Georges et al. , Cell 167 , 145, 2016), the structure was reﬁned from a single rigid-body (R free = 0.53), through ﬁve linked rigid bodies (R free = 0.47), and ﬁ nally as 18 linked domains (R free = 0.43) identiﬁed in the cryo-EM analysis and then sub-divided as dictated by (F o - F c ) diﬀerence map and the R free analysis. We then turned to AlphaFold, presuming that the process had stalled due to incompleteness and uncertainty in the initial model. Trials showed that AlphaFold - predicted domains reduced Rfree when ﬁtted into crystal density. We then systematically identiﬁed such AlphaFold - modeled domains and obtained substantial improvement (Rfree = 0.38). Further improvement followed after Rosetta reﬁnement using tight restraints in the phenix.rosetta_reﬁne module (R free","PeriodicalId":6903,"journal":{"name":"Acta Crystallographica Section A Foundations and Advances","volume":"373 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139361600","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