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Crystal structure prediction: achievements and opportunities

JOURNAL ARTICLE published 1 March 2023 in IUCrJ

Authors: C. Richard A. Catlow

Structures of substrate- and product-bound forms of a multi-domain copper nitrite reductase shed light on the role of domain tethering in protein complexes

JOURNAL ARTICLE published 1 May 2020 in IUCrJ

Research funded by Biotechnology and Biological Sciences Research Council (BB/N013972/1) | Conselho Nacional de Desenvolvimento Científico e Tecnológico (407438/2013-0)

Authors: Daisuke Sasaki | Tatiana F. Watanabe | Robert R. Eady | Richard C. Garratt | Svetlana V. Antonyuk | S. Samar Hasnain

Room-temperature photo-induced martensitic transformation in a protein crystal

JOURNAL ARTICLE published 1 July 2019 in IUCrJ

Research funded by Argonne National Laboratory (DE-AC02-06CH11357) | U.S. Department of Energy (DE-AC05-00OR22725)

Authors: Steven Dajnowicz | Patricia S. Langan | Kevin L. Weiss | Ilia N. Ivanov | Andrey Kovalevsky

Synchrotron microcrystal native-SAD phasing at a low energy

JOURNAL ARTICLE published 1 July 2019 in IUCrJ

Research funded by Brookhaven National Laboratory (LDRD 17-023) | Foundation for the National Institutes of Health (GM107462) | National Institute of General Medical Sciences (P41GM111244) | Biological and Environmental Research (KP1605010) | U.S. Department of Energy, Office of Science (DE-SC0012704,KC0401040)

Authors: Gongrui Guo | Ping Zhu | Martin R. Fuchs | Wuxian Shi | Babak Andi | Yuan Gao | Wayne A. Hendrickson | Sean McSweeney | Qun Liu

Crystal twinning of bicontinuous cubic structures

JOURNAL ARTICLE published 1 March 2020 in IUCrJ

Research funded by National Natural Science Foundation of China (21922304,21873072) | Foundation for the Author of National Excellent Doctoral Dissertation of the People's Republic of China (201454) | Shanghai Rising-Star Program (17QA1401700) | Japan Science and Technology Agency (JPMJPR1519) | Deutsche Forschungsgemeinschaft (398759432) | ShanghaiTech University (EM02161943)

Authors: Lu Han | Nobuhisa Fujita | Hao Chen | Chenyu Jin | Osamu Terasaki | Shunai Che

Refinement for single-nanoparticle structure determination from low-quality single-shot coherent diffraction data

JOURNAL ARTICLE published 1 January 2020 in IUCrJ

Research funded by National Natural Science Foundation of China (11604003)

Authors: Toshiyuki Nishiyama | Akinobu Niozu | Christoph Bostedt | Ken R. Ferguson | Yuhiro Sato | Christopher Hutchison | Kiyonobu Nagaya | Hironobu Fukuzawa | Koji Motomura | Shin-ichi Wada | Tsukasa Sakai | Kenji Matsunami | Kazuhiro Matsuda | Tetsuya Tachibana | Yuta Ito | Weiqing Xu | Subhendu Mondal | Takayuki Umemoto | Christophe Nicolas | Catalin Miron | Takashi Kameshima | Yasumasa Joti | Kensuke Tono | Takaki Hatsui | Makina Yabashi | Kiyoshi Ueda

Fixed-target serial oscillation crystallography at room temperature

JOURNAL ARTICLE published 1 March 2019 in IUCrJ

Research funded by National Institutes of Health, National Institute of General Medical Sciences (GM-103485) | National Science Foundation, Division of Materials Research (DMR-1332208)

Authors: Jennifer L. Wierman | Olivier Paré-Labrosse | Antoine Sarracini | Jessica E. Besaw | Michael J. Cook | Saeed Oghbaey | Hazem Daoud | Pedram Mehrabi | Irina Kriksunov | Anling Kuo | David J. Schuller | Scott Smith | Oliver P. Ernst | Doletha M. E. Szebenyi | Sol M. Gruner | R. J. Dwayne Miller | Aaron D. Finke

The structure of AcrIC9 revealing the putative inhibitory mechanism of AcrIC9 against the type IC CRISPR–Cas system

JOURNAL ARTICLE published 1 September 2023 in IUCrJ

Research funded by National Research Foundation of Korea (2018R1A4A1023822,2021R1A2C3003331) | Ministry of Trade, Industry and Energy, Korea Evaluation Institute of Industrial Technology (20020237)

Authors: Yong Jun Kang | Ju Hyeong Kim | Gwan Hee Lee | Hyun Ji Ha | Young-Hoon Park | Eunmi Hong | Hyun Ho Park

Charge densities in actinide compounds: strategies for data reduction and model building

JOURNAL ARTICLE published 1 September 2019 in IUCrJ

Research funded by U.S. Department of Energy, Office of Science (DE-SC0012403))

Authors: Christopher G. Gianopoulos | Vladimir V. Zhurov | A. Alan Pinkerton

Enhancing hydrogen positions in X-ray structures of transition metal hydride complexes with dynamic quantum crystallography

JOURNAL ARTICLE published 1 January 2024 in IUCrJ

Research funded by Narodowe Centrum Nauki (DEC-2018/31/B/ST4/02142,2021/43/D/ST4/03136)

Authors: Magdalena Woińska | Anna A. Hoser | Michał L. Chodkiewicz | Krzysztof Woźniak

On the angular anisotropy of the randomly averaged magnetic neutron scattering cross section of nanoparticles

JOURNAL ARTICLE published 1 May 2023 in IUCrJ

Research funded by Fonds National de la Recherche Luxembourg (15639149,PRIDE MASSENA)

Authors: Michael P. Adams | Evelyn Pratami Sinaga | Andreas Michels

R3c-type LnNiO3(Ln = La, Ce, Nd, Pm, Gd, Tb, Dy, Ho, Er, Lu) half-metals with multiple Dirac cones: a potential class of advanced spintronic materials

JOURNAL ARTICLE published 1 November 2019 in IUCrJ

Research funded by National Key R&D Program of China (2017YFA0303202) | National Natural Science Foundation of China (51801163,11874306) | Natural Science Foundation of Chongqing (CSTC-2017jcyjBX0035) | Fundamental Research Funds from the Australia Research Council (DP190100150)

Authors: Xiaotian Wang | Guangqian Ding | Zhenxiang Cheng | Hongkuan Yuan | Xiao-Lin Wang | Tie Yang | Rabah Khenata | Wenhong Wang

Mutagenesis facilitated crystallization of GLP-1R

JOURNAL ARTICLE published 1 November 2019 in IUCrJ

Research funded by National Natural Science Foundation of China (11575021,31770898) | Key Technologies Research and Development Program (2018YFA0507001)

Authors: Yueming Xu | Yuxia Wang | Yang Wang | Kaiwen Liu | Yao Peng | Deqiang Yao | Houchao Tao | Haiguang Liu | Gaojie Song

Homochiral and racemic MicroED structures of a peptide repeat from the ice-nucleation protein InaZ

JOURNAL ARTICLE published 1 March 2019 in IUCrJ

Research funded by U.S. Department of Energy (DE-FC02-02ER63421) | National Institutes of Health, National Institute of General Medical Sciences (P41 GM103403) | National Science Foundation, Office of Integrative Activities (DMR 1548924) | National Institutes of Health, Division of Biomedical Research Workforce (GM007185)

Authors: Chih-Te Zee | Calina Glynn | Marcus Gallagher-Jones | Jennifer Miao | Carlos G. Santiago | Duilio Cascio | Tamir Gonen | Michael R. Sawaya | Jose A. Rodriguez

Unexpected phase transition sequence in the ferroelectric Bi4Ti3O12

JOURNAL ARTICLE published 1 May 2019 in IUCrJ

Research funded by Science and Technology Facilities Council (RB1720034)

Authors: Yuan-Yuan Guo | Alexandra S. Gibbs | J. Manuel Perez-Mato | Philip Lightfoot

Simulating diffraction photographs based on molecular dynamics trajectories of a protein crystal: a new option to examine structure-solving strategies in protein crystallography

JOURNAL ARTICLE published 1 January 2023 in IUCrJ

Research funded by National Natural Science Foundation of China (32061133011) | Russian Science Foundation (21-44-00033) | Saint Petersburg State University (72777155)

Authors: Ning Liu | Oleg Mikhailovskii | Nikolai R. Skrynnikov | Yi Xue

Structural changes during water-mediated amorphization of semiconducting two-dimensional thiostannates

JOURNAL ARTICLE published 1 September 2019 in IUCrJ

Research funded by Villum Fonden (VKR 023449) | Danmarks Grundforskningsfond (DNRF 118) | National Natural Science Foundation of China (21503257)

Authors: Mathias S. Hvid | Henrik S. Jeppesen | Matteo Miola | Paolo Lamagni | Ren Su | Kirsten M. Ø. Jensen | Nina Lock

Resolution extension by image summing in serial femtosecond crystallography of two-dimensional membrane-protein crystals

JOURNAL ARTICLE published 1 January 2018 in IUCrJ

Research funded by U.S. Department of Energy (DE-AC52-07NA27344) | Laboratory Directed Research and Development (12-ERD-031) | National Institutes of Health (1R01GM117342-01) | National Science Foundation (1231306,1565180,CBET-1264434) | U.S. Department of Energy, Office of Science (DE-AC02-76SF00515) | Lawrence Livermore National Laboratory (DE-AC52-07NA27344)

Authors: Cecilia M. Casadei | Ching-Ju Tsai | Anton Barty | Mark S. Hunter | Nadia A. Zatsepin | Celestino Padeste | Guido Capitani | W. Henry Benner | Sébastien Boutet | Stefan P. Hau-Riege | Christopher Kupitz | Marc Messerschmidt | John I. Ogren | Tom Pardini | Kenneth J. Rothschild | Leonardo Sala | Brent Segelke | Garth J. Williams | James E. Evans | Xiao-Dan Li | Matthew Coleman | Bill Pedrini | Matthias Frank

Dummy-atom modelling of stacked and helical nanostructures from solution scattering data

JOURNAL ARTICLE published 1 July 2018 in IUCrJ

Authors: Max Burian | Heinz Amenitsch

Do the basic crystal chemistry principles agree with a plethora of recent quantum chemistry data?

JOURNAL ARTICLE published 1 September 2018 in IUCrJ

Authors: Elena Levi | Doron Aurbach | Carlo Gatti