XXV General Assembly and Congress of the
International Union of Crystallography - IUCr 2021
August 14 - 22, 2021 | Prague, Czech Republic
Conference Agenda
Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).
Please note that all times are shown in the time zone of the conference. The current conference time is: 18th Apr 2024, 09:51:46am CEST
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Session Overview | |
| Location: virtual |
| Date: Wednesday, 11/Aug/2021 | |
| 9:00am - 6:30pm | School - Electron: Electron Crystallography School Location: virtual Session Chair: Xiaodong Zou Session Chair: Louisa Meshi Session Chair: Lukáš Palatinus Website - virtual Videos I: Introduction -
Kolb: ADT -
Hovmöller: RED Videos II: Mugnaiolli: From precession... - Abrahams: Continuos rotation... - Yonekura: 3D ED ... Videos III: Hadermann: X-ray and electron... - Hovmoller: Symmetry... - Meshi: Unit cell ... Videos IV: Xu: Sample preparation... - Nannenga: Data collection... - Willhammar: cRed data collection ... Videos V: Gonen: MicroEd... - Sponsors |
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ID: 1860
/ School - Electron: 1
School on Electron Crystallography Invited lecture to session Keywords: Electron 3D crystallography / 3D ED / MicroED The development of 3D ED on studying structure and charge state of protein microcystals RIKEN / Tohoku University, Sayo, Japan ID: 1873
/ School - Electron: 2
School on Electron Crystallography Invited lecture to session Keywords: electron crystallography; electron diffraction; structure solution Unit cell and space group determination from ED and CBED Ben Gurion University of the Negev, Beer Sheva, Israel External Resource:
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| 9:00am - 6:30pm | Workshop - Data: When should small molecule crystallographers publish raw diffraction data? Location: virtual Session Chair: Amy Sarjeant Session Chair: Simon John Coles Website - virtual |
| Date: Thursday, 12/Aug/2021 | |
| 9:00am - 4:00pm | Workshop CCDC/FIZ: CSD and ICSD workshop Location: virtual Session Chair: Suzanna Ward Session Chair: Annett Steudel |
| 9:00am - 6:30pm | School - Electron 2: Electron Crystallography School Location: virtual Session Chair: Xiaodong Zou Session Chair: Louisa Meshi Session Chair: Lukáš Palatinus Videos I: Waterman: ED data processing... -
Waterman: Dials... Videos II: Diederichs: XDS software... - Smeets: Serial rotation... Videos III: Sun: Phasing... - Palatinus: Kinematic and dynamic... - Puschmann: Olex2... Videos IV: Uson: Phasing...macromolecules - McCoy: Phase... - Keegan: CCP4... |
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ID: 1853
/ School - Electron 2: 1
School on Electron Crystallography Invited lecture to session Keywords: MicroED, 3DED, DIALS ED Data Processing theory STFC, Didcot, United Kingdom ID: 1877
/ School - Electron 2: 2
School on Electron Crystallography Invited lecture to session Keywords: MicroED, Phasing Different methods for phasing diffraction data – macromolecules 1ICREA at IBMB-CSIC, Barcelona, Spain; 2University Göttingen, Germany; 3IBMB-CSIC; 4Department of Chemistry and Biochemistry; UCLA-DOE Institute for Genomics and Proteomics;(UCLA); Los Angeles, CA 90095, USA.; 5UCLA-DOE Institute for Genomics and Proteomics, Los Angeles, CA 90095, USA. |
| 9:00am - 6:30pm | SEC - Posters: Electron Crystallography School - Poster Location: virtual Session Chair: Xiaodong Zou Session Chair: Louisa Meshi Session Chair: Lukáš Palatinus |
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ID: 364
/ SEC - Posters: 1
School on Electron Crystallography Oral/poster Keywords: 3D electron diffraction; diffuse scattering; lithium-ion batteries; stacking faults Quantitative analysis of diffuse electron scattering in the lithium-ion battery cathode material Li1.2Ni0.13Mn0.54Co0.13O2 1University of Antwerp, Department of Physics, Electron Microscopy for Materials Science (EMAT), Groenenborgerlaan 171, B-2020 Antwerp, Belgium; 2Friedrich-Alexander-Universität Erlangen-Nürnberg, Department of Physics, Institute of Condensed Matter Physics, Schloßplatz 4, 91054 Erlangen, Germany ID: 639
/ SEC - Posters: 2
School on Electron Crystallography Oral/poster Keywords: quantum crystallography, electron diffraction, Cryo-EM, electrostatic potential, MATTS Theoretical electrostatic potential maps of macromolecules calculated with multipolar electron scattering factors Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Warsaw, Poland ID: 644
/ SEC - Posters: 3
School on Electron Crystallography Poster Keywords: Spinel Ferrite Core-Shell Nanoparticles MFH Spinel ferrite nanoparticles in core shell architecture for heat release University of Cagliari, Cagliari, Italy ID: 671
/ SEC - Posters: 4
School on Electron Crystallography Oral/poster Keywords: electron diffraction, IAM, TAAM, MoPro, quantum crystallography Refinements on electron diffraction data of β-glycine in MoPro: A quest for improved structure model 1University of Warsaw, Warsaw, Poland; 2Université; de Lorraine, CNRS, CRM2, Nancy, France ID: 988
/ SEC - Posters: 5
School on Electron Crystallography Oral/poster Keywords: Electron Diffraction Tomography, Precession Electron Diffraction, zeolites Crystal structure of Zeolite A solved by Precession Electron Diffraction Tomography 1ITQ-UPV, Valencia, Spain; 2NanoMEGAS SPRL, Rue Émile Claus 49 bte 9, 1050, Brussels, Belgium ID: 1399
/ SEC - Posters: 6
School on Electron Crystallography Poster Keywords: TEM, in situ, 3DED, LSMO, Ruddlesden-Popper manganites Investigating structure transformations of LaxSr2-xMnO4-δ using in situ 3D electron diffraction in a gas environment 1EMAT, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium ID: 1586
/ SEC - Posters: 7
School on Electron Crystallography Oral/poster Keywords: three-dimensional electron diffraction; 3DED; scipion-ed; software; data processing Scipion-ed: a workflow-based and self-documenting program for 3DED data processing 1Department of Materials and Environmental Chemistry, Stockholm University, Stockholm; 2Department of Biochemistry and Biophysics, Science for Life Laboratory, Stockholm University, Stockholm ID: 1628
/ SEC - Posters: 8
School on Electron Crystallography Poster Keywords: scattering factors, TAAM, B-factors Model dependence (IAM vs. TAAM) of B-factors - cases of X-ray and electron diffraction 1University of Warsaw, Warszawa, Poland; 2CNRS: Vandoeuvre les Nancy, France ID: 1650
/ SEC - Posters: 9
Bursary application for School on Electron Crystallography Keywords: Three-dimensional electron diffraction, guest molecules, open-framework materials On the Quality of Three-Dimensional Electron Diffraction Data for Direct Location of Guest Molecules in Open-Framework Materials Department of Materials and Environmental Chemistry, Stockholm University, 10691 Stockholm, Sweden Bibliography
Paper I High-Throughput Electron Diffraction Reveals a Hidden Novel Metal-Organic Framework for Electrocatalysis Meng Ge, Yanzhi Wang, Francesco Carraro, Weibin Liang, Morteza Roostaeinia, Samira Siahrostami, Davide M. Proserpio, Christian Doonan, Paolo Falcaro, Haoquan Zheng, Xiaodong Zou and Zhehao Huang. Angew. Chem. Int. Ed., 2021, 60, 2–10. 10.1002/anie.202016882 Scientific contributions: I discovered a new ZIF phase from an existing sample and determined the structure using the cRED data. I acquired SEM images and wrote the major part of the manuscript. Paper II Advantages of Three-Dimensional Electron Diffraction on Structural Analysis of Metal-Organic Frameworks Meng Ge, Xiaodong Zou and Zhehao Huang. Crystals, 2021, 11, 263. DOI: 10.3390/cryst11030263 Scientific contributions: I described the recent development of 3DED techniques with a focus on improving data qualities. I presented examples of both high-resolution and low-resolution 3DED data. I wrote the manuscript. Paper III On the Completeness of Three-Dimensional Electron Diffraction Data for Structural Analysis of Metal-Organic Frameworks Meng Ge, Taimin Yang, Yanzhi Wang, Francesco Carraro, Weibin Liang, Christian Doonan, Paolo Falcaro, Haoquan Zheng, Xiaodong Zou and Zhehao Huang. Faraday Discuss., 2021, DOI: 10.1039/D1FD00020A Scientific contributions: I collected, processed and analysed the cRED data. I wrote the manuscript. Paper IV Can 3D Electron Diffraction Provide Accurate Atomic Structures of Metal-Organic Frameworks? Zhehao Huang, Meng Ge, Francesco Carraro, Christian Doonan, Paolo Falcaro and Xiaodong Zou. Faraday Discuss., 2021, 225, 118–132. DOI: 10.1039/D0FD00015A Scientific contributions: I determined the structure using the cRED data and compared it with the structure determined by SCXRD. I prepared the figures and tables. Paper V Phase Dependent Encapsulation and Release Profile of ZIF-Based Biocomposite Francesco Carraro, Miriam de J. Velásquez-Hernández , Efwita Astria, Weibin Liang, Liam Twight, Chiara Parise, Meng Ge, Zhehao Huang, Raffaele Riccò, Xiaodong Zou, Laura Villanova, C. Oliver Kappe, Christian Doonan and Paolo Falcaro. Chem. Sci., 2020, 11, 3397–3404. DOI:10.1039/C9SC05433B Scientific contributions: I determined the ZIF structure using cRED data. I wrote the structure determination part in the manuscript. Paper VI On the Quality of Three-Dimensional Electron Diffraction Data for Direct Location of Guest Molecules in Open-Framework Materials Meng Ge, Zhehao Huang, Hongyi Xu, Xiaodong Zou In manuscript. Scientific contributions: I collected, processed, and analyzed the cRED data. I determined the structures using the cRED data. I wrote the manuscript. ID: 1592
/ SEC - Posters: 10
Bursary application for School on Electron Crystallography Keywords: IUCR;Abstracts;3DED;scipion-ed Utilizing Scipion-ED for 3DED data processing 1Stockholm Univeristy, Stockholm, Sweden; 2Department of Biochemistry and Biophysics, Science for Life Laboratory, Stockholm University Bibliography
L. C. Pacoste, A. N. Jijana, U. Feleni, E. Iwuoha (2020) ChemistrySelect, 5, 4994. ID: 1723
/ SEC - Posters: 11
School on Electron Crystallography Poster Keywords: Micro ED, TLR signaling, SCAF Structural basis of higher-order assembly formation in Toll-like receptor 1,2 and 6 signaling pathway The University of Queensland, St Lucia, Australia ID: 1678
/ SEC - Posters: 12
School on Electron Crystallography Invited lecture to session Keywords: Electron diffraction, dynamical diffraction, 3DED, D-LACBED Prospects for improved quantitative electron diffraction. University of Warwick, Coventry, United Kingdom ID: 1863
/ SEC - Posters: 13
Bursary application for School on Electron Crystallography Keywords: Electrostatic interaction energy, UBDB databank, protein-RNA complexes Analysis of electrostatic interaction energies in complexes of IFIT5 proteins with RNA via UBDB+EPMM method Department of Chemistry, University of Warsaw, Warsaw, Poland Bibliography
-U.A. Budniak, P.M. Dominiak, (2018) Molecular tapes in the structure of isoguaninium chloride, Acta Cryst. C74, 108-112 -Two manuscripts, in which I am the first author, are going to be submitted soon. -abstracts of posters: -U. A. Budniak and P. M. Dominiak (2019) The role of electrostatic interactions in IFIT proteins complexed with RNA with different 5’ end predicted by UBDB+EPMM method, Acta Cryst. A75, e363, (32nd ECM Vienna) -Urszula Budniak, Paulina Dominiak (2018) The influence of nucleotide sequence of 5' RNA end on the electrostatic interaction energy of IFIT5 protein with RNA, Acta Cryst. A74, e202, (31st ECM Oviedo) -U. A. Budniak and P. M. Dominiak, (2017) UBDB databank for protein–RNA interactions through magnesium ions, Acta Cryst. A73, C449, (24th IUCR Congress) -U. A. Budniak and P. M. Dominiak (2015) Characterization of electrostatic interactions in active sites of caspases, Acta Cryst. A71, s221-s222, (29th ECM Rovinj) -U. Budniak, K. Jarzembska and P. Dominiak (2014) Charge density studies of nucleobase analogues - the case of DAP and isocytosine, Acta Cryst. A70, C968, (23rd IUCR Congress) ID: 1862
/ SEC - Posters: 14
Bursary application for School on Electron Crystallography Keywords: 3D electron diffraction, crystallization, polymorphism, nucleation Polymorphism within molecular systems revelaed by 3D electron diffraction. The University of Edinburgh, Edinburgh, United Kingdom Bibliography
Broadhurst, E. T., Xu, H., Clabbers, M. T., Lightowler, M., Nudelman, F., Zou, X., & Parsons, S. “Polymorph evolution during crystal growth studied by 3D electron diffraction” (2020), IUCrJ, 7(1), 5-9 ID: 1647
/ SEC - Posters: 15
Bursary application for School on Electron Crystallography Keywords: 3DED, Structure solution, disorder, Zeolite Unraveling unforeseen disorders in silicates with 3D electron diffraction Stockholm University, Stockholm, Sweden Bibliography
Cho, J.; Yun, Y.; Xu, H.; Sun, J.; Burton, A.; Strohmaier, K. G.; Terefenko, G.; Vroman, H.; Afeworki, M.; Cao, G.; Wang, H.; Zou, X.; Willhammar, T. Chem. Mater. 33(11), 4146-4153. External Resource:
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| 9:00am - 6:30pm | Workshop - Data2: When should small molecule crystallographers publish raw diffraction data? Location: virtual Session Chair: Amy Sarjeant Session Chair: Simon John Coles |
| Date: Friday, 13/Aug/2021 | |
| 8:30am - 4:30pm | Workshop - Olex: Olex2 workshop Location: virtual Session Chair: Horst Puschmann |
| 9:00am - 5:00pm | School - Electron 3: Electron Crystallography School Location: virtual Session Chair: Xiaodong Zou Session Chair: Louisa Meshi Session Chair: Lukáš Palatinus Videos I: Murshudov: Refinement of macromolecular... -
Yamashita: Coot... Videos III: Palatinus: PETS and Jana 2006... - Palatinus: Dynamic refinement... Videos IV: Afonine: Phenix... - Afonine: Phenix-sof demo... QA. |
| 9:00am - 5:00pm | Workshop - ICDD: ICDD workshop Location: virtual Session Chair: Thomas Nelson Blanton Session Chair: Jose Miguel Delgado Virtual workshop |
| Date: Saturday, 14/Aug/2021 | |
| 9:00am - 1:00pm | Workshop - APEX: APEX4 Workshop (Bruker) Location: virtual Website - virtual |
| 9:00am - 3:00pm | Workshop - MX: MX Raw image data and metadata, formats and validation Location: virtual |
| Date: Sunday, 15/Aug/2021 | |
| 5:10pm - 6:10pm | Workshop - High Score: Easy automation and more accurate analysis with High Score Plus (V4) Location: virtual Website - virtual |
| Date: Thursday, 19/Aug/2021 | |
| 1:00pm - 2:30pm | ECA - SIG-3: ECA - SIG-3 Aperiodic Crystals Location: virtual |
| 2:00pm - 2:45pm | ECA - GIG-3: ECA - GIG-3 Education in Crystallography Location: virtual |
| Date: Friday, 20/Aug/2021 | |
| 1:00pm - 2:30pm | ECA - SIG-13: ECA - SIG-13 Molecular Structure and Chemical Properties Location: virtual |
| 1:00pm - 2:30pm | ECA - SIG-9: ECA - SIG-9 Crystallographic Computing Location: virtual |
| 1:45pm - 2:45pm | ECA - SIG-7: ECA - SIG-7 Molecular Interaction and Recognition Location: virtual |
| Date: Wednesday, 25/Aug/2021 | |
| 2:00pm - 6:00pm | Workshop - Resolution matters: Resolution Matters:- Discover the pathway from a high resolution 2D scan to the best phase analysis (Panalytical) Location: virtual Join us on 25th August 2pm with Alejandro Rodríguez Navarro Register Here: www.malvernpanalytical.com/IUCr2021
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| Date: Wednesday, 01/Sept/2021 | |
| 2:00pm - 8:00pm | School - Computing: Crystallographic Computing School Location: virtual Session Chair: Martin Lutz Session Chair: Claudia Millán The Computing School will cover aspects that are relevant to all fields of crystallographic computing. As the main topic we will focus on the determination and the use of eigenvectors and eigenvalues and their applications in the different fields of crystallography. Applications range from the well known principal component analysis and other statistical and machine learning techniques to modelling using Markov processes, or optimization of functions. Fields such as image processing, information theory, and crystallography make use of these in many of its most fundamental methods. It impacts directly macromolecular crystallography in both phasing and refinement aspects. In small molecule crystallography and materials science research, it allows the understanding of very fundamental physical properties of matter. In this school, our aim is to learn and teach about this general topic from the computing aspect of the fundamentals, but also the computing tools and the data. |
| 2:00pm - 8:00pm | School - ePDF: School on electron PDF (pair-distribution function) Location: virtual Session Chair: Tatiana Gorelik virtual meeting |
| Date: Thursday, 02/Sept/2021 | |
| 2:00pm - 8:00pm | School - Computing 2: Crystallographic Computing School Location: virtual Session Chair: Martin Lutz Session Chair: Claudia Millán The Computing School will cover aspects that are relevant to all fields of crystallographic computing. As the main topic we will focus on the determination and the use of eigenvectors and eigenvalues and their applications in the different fields of crystallography. Applications range from the well known principal component analysis and other statistical and machine learning techniques to modelling using Markov processes, or optimization of functions. Fields such as image processing, information theory, and crystallography make use of these in many of its most fundamental methods. It impacts directly macromolecular crystallography in both phasing and refinement aspects. In small molecule crystallography and materials science research, it allows the understanding of very fundamental physical properties of matter. In this school, our aim is to learn and teach about this general topic from the computing aspect of the fundamentals, but also the computing tools and the data. |
| Date: Friday, 03/Sept/2021 | |
| 2:00pm - 8:00pm | School - Computing 3: Crystallographic Computing School Location: virtual Session Chair: Martin Lutz Session Chair: Claudia Millán The Computing School will cover aspects that are relevant to all fields of crystallographic computing. As the main topic we will focus on the determination and the use of eigenvectors and eigenvalues and their applications in the different fields of crystallography. Applications range from the well known principal component analysis and other statistical and machine learning techniques to modelling using Markov processes, or optimization of functions. Fields such as image processing, information theory, and crystallography make use of these in many of its most fundamental methods. It impacts directly macromolecular crystallography in both phasing and refinement aspects. In small molecule crystallography and materials science research, it allows the understanding of very fundamental physical properties of matter. In this school, our aim is to learn and teach about this general topic from the computing aspect of the fundamentals, but also the computing tools and the data. |
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