Journal of Applied Crystallography最新文献

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The use of effective core potentials in Hirshfeld atom refinement: making quantum crystallography faster in NoSpherA2. 在Hirshfeld原子精化中有效核心电位的使用:在NoSpherA2中使量子晶体学更快。
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2025-03-07 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725000901
Florian Kleemiss, Florian Meurer, Ilya G Shenderovich, Michael Bodensteiner
{"title":"The use of effective core potentials in Hirshfeld atom refinement: making quantum crystallography faster in <i>NoSpherA2</i>.","authors":"Florian Kleemiss, Florian Meurer, Ilya G Shenderovich, Michael Bodensteiner","doi":"10.1107/S1600576725000901","DOIUrl":"10.1107/S1600576725000901","url":null,"abstract":"<p><p>The refinement of structural models against X-ray diffraction data benefits significantly from employing non-spherical scattering factors in terms of precision and accuracy. Tailor-made scattering factors are available from quantum chemical calculations of the electron density using routine calculation packages. In this process, heavy elements in particular pose a difficulty due to their large numbers of electrons which are not involved in chemical bonding. An elegant way to circumvent this is by using effective core potentials. This work presents an approach for the treatment of these missing electrons in advanced structural refinement methods, such as Hirshfeld atom refinement. It also provides examples and benchmarks demonstrating up to a twofold reduction in refinement time without compromising on accuracy.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"374-382"},"PeriodicalIF":6.1,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957402/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143763608","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Probing the out-of-equilibrium dynamics of driven colloids by X-ray photon correlation spectroscopy. 用x射线光子相关光谱探测驱动胶体的非平衡动力学。
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2025-03-07 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725001244
Theyencheri Narayanan, William Chèvremont, Thomas Zinn
{"title":"Probing the out-of-equilibrium dynamics of driven colloids by X-ray photon correlation spectroscopy.","authors":"Theyencheri Narayanan, William Chèvremont, Thomas Zinn","doi":"10.1107/S1600576725001244","DOIUrl":"10.1107/S1600576725001244","url":null,"abstract":"<p><p>The high brilliance of fourth-generation synchrotron sources coupled with advanced X-ray detectors enables a wide range of dynamic studies of colloids and other soft-matter systems. In particular, the higher fraction of coherent flux provided by these new sources is a major boost for X-ray photon correlation spectroscopy (XPCS). As a result, not only can equilibrium dynamics be accessed but also relatively fast out-of-equilibrium processes can be investigated by XPCS. This article briefly recalls the statistical properties of coherent scattering and then demonstrates a case study of non-equilibrium fluctuations in a driven colloidal system. A simple example is the resuspension of colloids by vigorous shaking, where the inhomogeneous flow generates local variations in number density of particles leading to strong velocity fluctuations. The Brownian motion of the particles homogenizes the suspension with time and the system gradually returns to pure diffusive dynamics. On the other hand, in a uniformly sheared suspension of particles, such concentration gradients do not form and upon cessation of shear the return to Brownian dynamics is rapid. These transient non-equilibrium effects can inadvertently influence micrometre-range particle size measurement by means of dynamic scattering methods.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"535-542"},"PeriodicalIF":6.1,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957404/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143763219","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Form factor of prismatic particles for small-angle scattering analysis. 小角度散射分析中棱柱形粒子的形状因子。
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2025-03-07 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725000676
Jules Marcone, Jaime Gabriel Trazo, Rahul Nag, Claire Goldmann, Nicolas Ratel-Ramond, Cyrille Hamon, Marianne Impéror-Clerc
{"title":"Form factor of prismatic particles for small-angle scattering analysis.","authors":"Jules Marcone, Jaime Gabriel Trazo, Rahul Nag, Claire Goldmann, Nicolas Ratel-Ramond, Cyrille Hamon, Marianne Impéror-Clerc","doi":"10.1107/S1600576725000676","DOIUrl":"10.1107/S1600576725000676","url":null,"abstract":"<p><p>Since the morphology of nanoparticles directly influences many of their properties, accurately determining their shape is crucial for targeted applications. In this work, we focus on nanoprisms due to their widespread use and the limitations of direct imaging techniques in accurately describing their polygonal cross section. Specifically, we introduce a new tool for small-angle scattering (SAS) analysis of nanoprisms that requires minimal computation time compared with all-atom simulations and other form factor analyses. A key innovation in this work is the implementation of the Lebedev quadrature for isotropic averaging, which allows for accurate form factor calculations using few sampling points. This form factor model is developed for any <i>n</i>-sided prism and is compared with small-angle X-ray scattering and transmission electron microscopy experimental data for gold and/or silver nanoprisms (<i>n</i> = 3, 4, 5). For small sizes, the nanoprism form factor model is compared with the result obtained with the Debye equation from atomic coordinates, showing a very good agreement. We explore the effects of the aspect ratio and cross-sectional shape of the nanoprisms on the form factor curves and discuss the limitations of our approach. Overall, our method combines precise shape determination with rapid computation time, paving the way for detailed characterization of nanoprisms using SAS techniques, potentially even during their growth.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"543-552"},"PeriodicalIF":6.1,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957401/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143764092","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Benchmarking deep learning for automated peak detection on GIWAXS data. 对深度学习在GIWAXS数据上的自动峰值检测进行基准测试。
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2025-02-28 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725000974
Constantin Völter, Vladimir Starostin, Dmitry Lapkin, Valentin Munteanu, Mikhail Romodin, Maik Hylinski, Alexander Gerlach, Alexander Hinderhofer, Frank Schreiber
{"title":"Benchmarking deep learning for automated peak detection on GIWAXS data.","authors":"Constantin Völter, Vladimir Starostin, Dmitry Lapkin, Valentin Munteanu, Mikhail Romodin, Maik Hylinski, Alexander Gerlach, Alexander Hinderhofer, Frank Schreiber","doi":"10.1107/S1600576725000974","DOIUrl":"10.1107/S1600576725000974","url":null,"abstract":"<p><p>Recent advancements in X-ray sources and detectors have dramatically increased data generation, leading to a greater demand for automated data processing. This is particularly relevant for real-time grazing-incidence wide-angle X-ray scattering (GIWAXS) experiments which can produce hundreds of thousands of diffraction images in a single day at a synchrotron beamline. Deep learning (DL)-based peak-detection techniques are becoming prominent in this field, but rigorous benchmarking is essential to evaluate their reliability, identify potential problems, explore avenues for improvement and build confidence among researchers for seamless integration into their workflows. However, the systematic evaluation of these techniques has been hampered by the lack of annotated GIWAXS datasets, standardized metrics and baseline models. To address these challenges, we introduce a comprehensive framework comprising an annotated experimental dataset, physics-informed metrics adapted to the GIWAXS geometry and a competitive baseline - a classical, non-DL peak-detection algorithm optimized on our dataset. Furthermore, we apply our framework to benchmark a recent DL solution trained on simulated data and discover its superior performance compared with our baseline. This analysis not only highlights the effectiveness of DL methods for identifying diffraction peaks but also provides insights for further development of these solutions.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"513-522"},"PeriodicalIF":6.1,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957406/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143764089","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
If you cannot see it, is it still there? 如果你看不见它,它还在那里吗?
IF 2.8 3区 材料科学
Journal of Applied Crystallography Pub Date : 2025-02-28 eCollection Date: 2025-04-01 DOI: 10.1107/S160057672500130X
Lukas Leitner, Jesse Hudspeth, Sebastiaan Werten, Bernhard Rupp
{"title":"If you cannot see it, is it still there?","authors":"Lukas Leitner, Jesse Hudspeth, Sebastiaan Werten, Bernhard Rupp","doi":"10.1107/S160057672500130X","DOIUrl":"10.1107/S160057672500130X","url":null,"abstract":"<p><p>Protein crystallographers rely on electron density to build atomic models of molecular structures, yet flexible regions often remain unseen in electron density and are omitted. We suggest that ensemble refinement can be used to visualize and analyse the conformational landscape of such 'invisible' protein segments, which is particularly useful in cases where molecular flexibility plays a functional role. Using ensemble refinement on multiple crystal forms of the fungal methyl-transferase PsiM as an example, we illustrate the dynamic nature of a key substrate recognition loop, demonstrating its potential role in substrate binding and release. Ensemble refinement provides a persuasive visualization of biologically relevant flexible regions and can be a powerful tool for exploring molecular plasticity and aiding the modelling of dynamic protein components.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"615-621"},"PeriodicalIF":2.8,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957417/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143764093","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
In situ small-angle X-ray scattering measurement at the Very Small Angle Neutron Scattering Instrument at the China Spallation Neutron Source. 中国散裂中子源极小角中子散射仪的原位小角x射线散射测量。
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2025-02-28 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725001232
Changli Ma, Xiong Lin, Zehuan Han, Songwen Xiao, Yongcheng He, Zhenqiang He, Fangwei Wang, He Cheng, Taisen Zuo
{"title":"<i>In situ</i> small-angle X-ray scattering measurement at the Very Small Angle Neutron Scattering Instrument at the China Spallation Neutron Source.","authors":"Changli Ma, Xiong Lin, Zehuan Han, Songwen Xiao, Yongcheng He, Zhenqiang He, Fangwei Wang, He Cheng, Taisen Zuo","doi":"10.1107/S1600576725001232","DOIUrl":"10.1107/S1600576725001232","url":null,"abstract":"<p><p>Small-angle X-ray and neutron scattering (SAXS and SANS) offer complementary insights into multi-scale and multiphase structures. Efforts have been made to integrate SAXS into SANS instruments, with only D22 at the Institut Laue-Langevin successfully implementing a SAXS setup; this was constrained to a horizontal geometry due to space limitations and high radiation noise. Here, we introduce an <i>in situ</i> vertical SAXS setup at beamline 14, Very Small Angle Neutron Scattering (VSANS) instrument, at the China Spallation Neutron Source. The compact vertical SAXS instrument without a beam stop, measuring 87 cm × 93 cm × 240 cm (W × L × H) and featuring a hoisting frame, can be easily installed in the VSANS sample room within 5 h. Utilizing a 50 mm-diameter neutron collimation guide, we can simultaneously detect X-rays from below and neutrons from behind, with the backboard of the SAXS chamber coated in a boron-aluminium alloy to reduce neutron background interference. Through testing with standard samples like deuterated and hydrogenated PEG, silver behenate, LaB<sub>6</sub>, and glass carbon, we demonstrate that concurrent neutron and X-ray measurements are successful.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"573-580"},"PeriodicalIF":6.1,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957413/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143764084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A comparison of microcrystal electron diffraction and X-ray powder diffraction for the structural analysis of metal-organic frameworks. 微晶电子衍射与x射线粉末衍射在金属有机骨架结构分析中的比较。
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2025-02-28 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576724012068
Erik Biehler, Silvina Pagola, Daniel Stam, Johannes Merkelbach, Christian Jandl, Tarek M Abdel-Fattah
{"title":"A comparison of microcrystal electron diffraction and X-ray powder diffraction for the structural analysis of metal-organic frameworks.","authors":"Erik Biehler, Silvina Pagola, Daniel Stam, Johannes Merkelbach, Christian Jandl, Tarek M Abdel-Fattah","doi":"10.1107/S1600576724012068","DOIUrl":"10.1107/S1600576724012068","url":null,"abstract":"<p><p>This study successfully implemented microcrystal electron diffraction (microED) and X-ray powder diffraction (XRPD) for the crystal structure determination of a new phase, TAF-CNU-1, Ni(C<sub>8</sub>H<sub>4</sub>O<sub>4</sub>)·3H<sub>2</sub>O, solved by microED from single microcrystals in the powder and refined at the kinematic and dynamic electron diffraction theory levels. This nickel metal-organic framework (MOF), together with its cobalt and manganese analogues with formula <i>M</i>(C<sub>8</sub>H<sub>4</sub>O<sub>4</sub>)·2H<sub>2</sub>O with <i>M</i> = Mn<sup>II</sup> or Co<sup>II</sup>, were synthesized in aqueous media as one-pot preparations from the corresponding hydrated metal chlorides and sodium terephthalate, as a promising 'green' synthetic route to moisture-stable MOFs. The crystal structures of the two latter materials have been previously determined <i>ab initio</i> from X-ray powder diffraction. The advantages and disadvantages of both structural characterization techniques are briefly summarized. Additional solid-state property characterization was carried out using thermogravimetric analysis, scanning electron microscopy and Fourier transform infrared spectroscopy.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"398-411"},"PeriodicalIF":6.1,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957409/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143764085","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
SAStutorials.org - online tutorials on small-angle scattering data analysis. 关于小角度散射数据分析的在线教程。
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2025-02-28 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725001062
Andreas Haahr Larsen, Jeppe Breum Jacobsen, Melissa Ann Graewert, Lau Blom Grøndahl, Carsten Svaneborg, Federica Sebastiani, Alexey G Kikhney, Arwen Irene Ingrid Tyler, Shinji Kihara, Kristian Lytje, Jan Skov Pedersen, Neshat Moslehi, Ilja Voets, Bence Fehér, Viktor Holm-Janas, Jesper Bruun, Martin Cramer Pedersen, Jacob Judas Kain Kirkensgaard
{"title":"SAStutorials.org - online tutorials on small-angle scattering data analysis.","authors":"Andreas Haahr Larsen, Jeppe Breum Jacobsen, Melissa Ann Graewert, Lau Blom Grøndahl, Carsten Svaneborg, Federica Sebastiani, Alexey G Kikhney, Arwen Irene Ingrid Tyler, Shinji Kihara, Kristian Lytje, Jan Skov Pedersen, Neshat Moslehi, Ilja Voets, Bence Fehér, Viktor Holm-Janas, Jesper Bruun, Martin Cramer Pedersen, Jacob Judas Kain Kirkensgaard","doi":"10.1107/S1600576725001062","DOIUrl":"10.1107/S1600576725001062","url":null,"abstract":"<p><p>Small-angle X-ray and neutron scattering (SAXS and SANS) are versatile techniques for studying the structure of various materials and particles, enabling investigations of structures from a few to hundreds of nanometres. However, interpreting SAXS or SANS data can be challenging, hence the need for effective training. Here, we present the website SAStutorials.org, which offers tutorials on small-angle scattering (SAS) data analysis. The website serves as a learning platform that supports active learning both in the classroom and through self-study. The tutorials cover basic concepts, advanced modelling and theoretical aspects of SAS. Each tutorial follows a structure based on the principle of SOLO taxonomy, guiding learners from minimal or no knowledge in a given area to the ability to tackle real-world problems. SAStutorials.org has been developed as a community tool, providing tutorials that encompass a broad range of data analysis types, leveraging various programs and investigating different materials. Moreover, the website and all its data are open source, encouraging contributions from the community.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"603-608"},"PeriodicalIF":6.1,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957407/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143763531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystallographic, electronic and vibrational properties of 2D silicate monolayers. 二维硅酸盐单层的晶体学、电子学和振动特性。
IF 6.1 3区 材料科学
Journal of Applied Crystallography Pub Date : 2025-02-17 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725000731
Gianfranco Ulian, Giovanni Valdrè
{"title":"Crystallographic, electronic and vibrational properties of 2D silicate monolayers.","authors":"Gianfranco Ulian, Giovanni Valdrè","doi":"10.1107/S1600576725000731","DOIUrl":"10.1107/S1600576725000731","url":null,"abstract":"<p><p>Phyllosilicates are promising materials for optoelectronic applications because of their interesting electronic and magnetic properties that can be modulated by specific ionic substitutions. They can be easily exfoliated down to a single layer, enabling their use in specific 2D applications, such as the creation of van der Waals heterostructures and other materials with tailored physical properties. The present work reports a theoretical investigation of the structural, electronic, Raman and infrared properties of the (001) monolayer of phlogopite [K(Mg,Fe)<sub>3</sub>Si<sub>3</sub>AlO<sub>10</sub>(OH)<sub>2</sub>, with Mg/Fe ratio ≥ 2] and how they change with different Fe<sup>2+</sup>/Mg<sup>2+</sup> substitutions in the structure. Although other cations could occupy the octahedral sheet positions in phlogopite (and phyllosilicate in general), here the focus is only on Fe<sup>2+</sup>/Mg<sup>2+</sup> substitution. To this aim, density functional theory simulations were performed using the B3LYP functional, including long-range interactions in the physical treatment. The structure of the single layer of phlogopite showed a decrease of the tetrahedral rotation angle near the interlayer cations in comparison with that of the bulk mineral, which led to a tetrahedral sheet with a hexagonal pattern close to ideality, and an electronic band structure with a decreased band gap energy, down to about 3 eV. All results were discussed against the few available experimental and theoretical data in the scientific literature, finding good agreement but also further extending the knowledge of this interesting natural 2D material.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"349-362"},"PeriodicalIF":6.1,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957405/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143764091","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A generic cross-seeding approach to protein crystallization. 蛋白质结晶的一种通用交叉播种方法。
IF 2.8 3区 材料科学
Journal of Applied Crystallography Pub Date : 2025-02-17 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725000457
Ido Caspy, Shan Tang, Dom Bellini, Fabrice Gorrec
{"title":"A generic cross-seeding approach to protein crystallization.","authors":"Ido Caspy, Shan Tang, Dom Bellini, Fabrice Gorrec","doi":"10.1107/S1600576725000457","DOIUrl":"10.1107/S1600576725000457","url":null,"abstract":"<p><p>Obtaining diffraction-quality crystals is often the rate-limiting step during structure determination of biological macromolecules by X-ray crystallography. To address this problem, we investigated a cross-seeding approach with a mixture integrating a heterogeneous set of protein crystal fragments to be used as generic seeds. The fragments are nanometre-sized templates chosen to promote crystal nucleation of protein samples unrelated to the proteins forming the seeds. An atypical crystal form of the human serine hydrolase retinoblastoma binding protein 9 was obtained by adding the mixture to the protein sample before performing standard crystallization assays. The structure was solved by X-ray crystallography at 1.4 Å resolution. Follow-up experiments showed that crystal fragments of α-amylase were critical components in this particular result. The limitations and future applications of our experimental developments are discussed.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"383-391"},"PeriodicalIF":2.8,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957411/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143764087","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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