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: 1st Nov 2024, 12:36:34am CET
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Session Overview |
Date: Tuesday, 17/Aug/2021 | ||||||||
9:00am - 9:50am |
KN-13: Structural flexibility and disorder in functional materials Location: Terrace 2A Chair: Brendan Kennedy Andrew Goodwin Structural flexibility and disorder in functional materials |
KN-14: Quantum crystallography and spintronic materials Location: Terrace 2B Chair: Krzysztof Wozniak Piero Macchi Quantum crystallography and spintronic materials |
KN-15: Time resolved macromolecular crystallography Location: Club A Chair: Ivana Kuta Smatanova Arwen R Pearson Time-resolved macromolecular crystallography: no longer a niche pursuit? |
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9:50am - 10:20am |
Morning break 3: Exhibition, posters, coffee/tea Location: Exhibition and poster area |
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10:20am - 12:45pm |
MS-33: CryoEM for macromolecules - from single particles to microcrystals Location: Club A Chair: Jan Pieter Abrahams Chair: Jiri Novacek Invited: Nenad Ban (Switzerland), Dimple Karia (Netherlands) Introduction to session 10:25am - 10:55am Structural basis of SARS-CoV-2 translational shutdown and programmed ribosomal frameshifting 10:55am - 11:25am Home source for cryo-EM 11:25am - 11:50am High-resolution structures of immature and chimeric flaviviruses reveal key features redefining viral architecture and maturation 11:50am - 12:15pm Receptor induced rearrangements of capsid and genome prime rhinovirus 14 for activation and uncoating 12:15pm - 12:40pm M. tuberculosis enolase: Crystal and Cryo-EM structures provide insights into 2-phosphoglycerate binding and catalysis |
MS-34a: Structural biology of enzymes, mechanism and regulation Location: Club B Chair: Mirjam Czjzek Invited: Liang Wu (UK), Orsolya Barabas (Germany) Introduction to session 10:25am - 10:55am Adventures in heparan sulfate degradation 10:55am - 11:25am High-resolution structure and reaction cycle of Fatty Acid Photodecarboxylase: anatomy of a crime scene 11:25am - 11:45am Structural insights into the enzymatic mechanism of lytic polysaccharide monooxygenases 11:45am - 12:05pm Structural studies on a unique glucosamine kinase unveil a novel enzyme family 12:05pm - 12:25pm Biosynthesis of mycobacterial methylmannose polysaccharides requires a unique 1-O-methyltransferase specific for 3-O-methylated mannosides 12:25pm - 12:45pm Time-resolved serial femtosecond crystallography on photoswitchable fluorescent proteins |
MS-35: Polymorphism and structural transformation of organic crystals from synthesis to characterization Location: Club D Chair: Kenneth D. M. Harris Chair: Doris E. Braun Invited: David Bryce (Canada), Franziska Emmerling (Germany) Introduction to session 10:25am - 10:55am Preparation strategies and solid-state NMR characterization of supramolecular architectures based on halogen bonds, chalcogen bonds, and pnictogen bonds 10:55am - 11:25am Mechanochemical cocrystal formation: Insights into polymorph control 11:25am - 11:45am Pervasive approximate symmetry in organic P1 structures 11:45am - 12:05pm The Crystal Structure of Indomethacin Polymorph δ Solved by 3D Electron Diffraction 12:05pm - 12:25pm Analysis of the experimental parameters impacting Non-Photochemical Laser-Induced nucleation of glycine in water 12:25pm - 12:45pm Photo-induced electron transfer in Pyrene-(CH2)2-N,N'-Dimethylaniline: Time-resolved pink Laue X-ray diffraction studies on crystalline polymorphs. |
MS-36: Generalizations of crystallographic groups and their applications Location: 221-2 Chair: Gregory L McColm Chair: Eden Delight Miro Invited: Pavel Kalouguine (France), Martin Cramer Pedersen (Denmark) Introduction to session 10:25am - 10:55am Behind the curve: Generating and analysing nets and tessellations on periodic minimalsurfaces in their universal covering space 10:55am - 11:25am Flat-branched semisimplicial complexes: a versatile tool for aperiodic solids 11:25am - 11:45am Coordinated Colorings and their Chromatic Groups 11:45am - 12:05pm Advances in the application of magnetic and non-magnetic superspace-group symmetry 12:05pm - 12:25pm Magnetic modes compatible with the symmetry of crystals |
MS-37: Total scattering Location: Terrace 2A Chair: Pierre Bordet Chair: Emil Bozin Invited: Stephan Rosenkranz (USA), Bo Brummerstedt Iversen (Denmark) Introduction to session 10:25am - 10:55am Pair Distribution Function Analysis in Materials Science 10:55am - 11:25am Recent developments in measuring and analysing large 3D volumes of scattering data to investigate the role of complex disorder on crystalline materials properties 11:25am - 11:45am Extracting interface correlations from the pair distribution function of composite materials 11:45am - 12:05pm Total scattering at grazing incidence to study real thin film systems at variable temperature 12:05pm - 12:25pm Magnetic pair distribution function analysis of antiferromagnetic semiconductor MnTe 12:25pm - 12:45pm The local structure fingerprint of dual orbital degeneracy lifting in a strongly correlated electron system |
MS-38: Structural, electronic and magnetic ordering: From fundamental physics to functionality Location: Club C Chair: Javier Sanchez-Benitez Chair: Ovidiu Garlea Invited: Christian Balz (USA), Mark Senn (UK) Introduction to session 10:25am - 10:55am Magnetic Phase diagram of alpha-RuCl3 10:55am - 11:25am Striping of orbital-order with charge-disorder in optimally doped manganites 11:25am - 11:45am Formation and ordering of orbital molecules in AV2O4 spinels 11:45am - 12:05pm Perovzalates: a family of perovskite-related oxalates 12:05pm - 12:25pm Aurivillius oxyfluorides: nuclear and magnetic order and the role of the anion sublattice 12:25pm - 12:45pm Intermartensitic transformation between modulated structures in Heusler Ni-Mn-Ga(-Fe) single crystals |
MS-39: Quantum crystallography in materials science Location: Terrace 2B Chair: Simon Grabowsky Chair: Jean-Michel Gillet Invited: Rebecca Scatena (UK), Cherif Matta (Canada) Introduction to session 10:25am - 10:55am Formate-mediated Magnetic Superexchange in the Model Hybrid Perovskite [(CH3)2NH2]Cu(HCOO)3: Applicability criteria for the GKA rules 10:55am - 11:25am The Electric Field of ATP-Synthase 11:25am - 11:45am Thermal stability of Glass forming Metal-Organic Framework: Role of metal-ligand bonding 11:45am - 12:05pm Chemical bonding origin of the thermoelectric power factor in Half-Heusler semiconductors 12:05pm - 12:25pm Towards the measurement of bonding electron densities in nanostructured materials 12:25pm - 12:45pm Towards accurate positions of hydrogen atoms bonded to heavy metal atoms |
MS-40: New applications of coherent scattering Location: 223-4 Chair: Ian Robinson Chair: Christian Gutt Invited: Johanned Ihli (Switzerland), Foivos Perakis (Sweden) Introduction to session 10:25am - 10:55am Molecular movies with X-ray photon correlation spectroscopy 10:55am - 11:25am Visualizing the effect additives have on the nanostructure of individual bio-inspired calcite crystal 11:25am - 11:45am Cateretê: The Coherent X-ray Scattering Beamline at the 4th generation synchrotron facility SIRIUS 11:45am - 12:05pm Burning cups and donuts: what coherent X-rays can reveal about topological defects 12:05pm - 12:25pm Coherent diffraction imaging at space-group forbidden reflections 12:25pm - 12:45pm Machine Leaning approach to the phase problem in Bragg Coherent Diffraction Imaging |
SMS-3: Online crystallography: Tools, apps and web services Location: Club H Chair: Eugene Krissinel Chair: Christian Bertram Hübschle Invited: Mois Ilia Aroyo (Spain), Victor Lamzin (Germany) Introduction to session 10:25am - 10:55am Symmetry database of International Tables online 10:55am - 11:25am Macromolecular Model Building Over the Web 11:25am - 11:45am Live monitoring onsite, remote and unattended data collection on synchrotron MX beamlines 11:45am - 12:05pm Introduction to invariant-based machine learning for periodic crystals 12:05pm - 12:25pm Solving Macromolecular Structures Online with CCP4 12:25pm - 12:45pm eSPC, an Online Data Analysis Platform for Molecular Biophysics |
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12:45pm - 2:45pm |
ECA-ECM: ECM programme committees Location: Club H Chair: Sylvain Ravy ECM programme committee meetings -Versaille,Padova |
Lunch 3: Exhibition, posters, lunches Location: Exhibition and poster area |
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1:00pm - 2:00pm |
Meeting 3 - Journals: Commission on Journals open meeting Location: Club A Chair: Andrew Allen Chair: Peter Raymond Strickland |
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1:30pm - 2:00pm |
CS-4: Commercial session - MiTeGen: Innovations in Crystallography and CryoEM Location: Terrace 2A Chair: Milan Dopita 30 min company presentation |
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2:50pm - 3:40pm |
PL-1: How data have revealed the structural universe Location: Panorama Chair: John Richard Helliwell Helen Berman The data universe of structural biology |
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3:45pm - 4:40pm |
Bragg: W.H. and W.L. Bragg Prize Location: Panorama Chair: Elena Boldyreva Structure-guided design of next-generation malaria vaccine Targeting COVID-19 Viral Enzymes in an Evolving Landscape of Publishing and Peer Review |
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4:40pm - 5:40pm |
Afternoon break 3: Poster session B1, exhibition, coffee/tea Location: Exhibition and poster area |
Poster - 17 Biocrystallography: Macromolecular and biological crystallography
Poster session abstracts MyD88 TIR domain higher-order assembly interactions revealed by serial femtosecond crystallography Crystal structure of atypical ubiquitin ligase PCAF_N Structural characterization of seven-bladed beta-propeller lectin family from Photorhabdus laumondii Structural study of the inhibitory mechanism of tau recognition antibody to tau aggregation Molecular-biology and structural study of Avian orthoreovirus non-structural proteins Surface Layer Proteins of Lactobacillus acidophilus - A Story of SlpA and SlpX Structural characterization of the PTG and PTG/PP1 complex OrfG, a VirB8-like protein encoded by an integrative and conjugative element in S. thermophilus, has a trimeric architecture with intertwined subunits that may be involved in the Gram-positive Conj-T4SS. A solution-free crystal-mounting platform for native SAD Structural insights into the phlorotannin binding of EHEP and akuBGL for producing biofuel from brown algae Structural studies of C-reactive Protein Structural studies of bacterial small alarmone hydrolases Investigation of possible tolerance mutations in a VapBC Toxin-Antitoxin system through structure determination Investigations on Vibrio cholerae sensory regulator ToxR FAD-dependent oxidoreductase from Chaetomium thermophilum: Crystallographic fragment screening-based identification of putative substrates Structure-assisted design of inhibitors of CA IX enzyme based on polyhedral boron compounds Understanding the structural and functional aspects of a novel Mg2+-citrate-binding protein MlaC represents a unique class of solute-binding proteins Evolutionary upgrade of stefins for secretion in parasites Light-induced oligomerization of the transcription factor EL222 |
Poster - 18 CryoEM: Cryo-EM Chair: Jose-Maria Carazo Chair: Jiri Novacek
Poster session abstracts Structural analysis of transcription related complexes and operation of 200kV cryo-EM in KEK SAMase of bacteriophage T3 inactivates E. coli’s methionine Sadenosyltransferase by forming hetero-polymers Reciprocal space refinement and map calculation for cryo-EM single particle structures Cryo-EM structure of a functional monomeric Photosystem I from Thermosynechococcus elongatus reveals red chlorophyll cluster Structural Comparation of heterotrimer PCNA from Crenarchaeon Aeropyrum pernix by solution scattering, Cryo-EM, and Crystallography Structural analysis of a tetradecameric HSP100 chaperone by cryo-EM and SAXS Developments in Advanced Handling, Storage, Transport, and Tracking of Cryo-EM Samples Cryo-electron tomography study of detonation nanodiamonds hydrosols |
Poster - 19 Pharmaceutical: Pharmaceutical materials Chair: Nikoletta B. Bathori Chair: Laszlo Fabian Comment Poster session abstracts New salts of levofloxacin with physiochemical, structural and biological Insights Pharmaceutical cocrystallization: polymorphs, salts and cocrystals 3D Electron diffraction for the discovery of new crystal forms of APIs Crystal growth and optical study of thalidomide Syntesis and charachterization of metallo-drugs with potential use for overweight treatment Effect of grinding procedures on the ritonavir-lopinavir system Chaperone Compounds for Co-crystallization of Organics The "Molecular Grabber" method: Development of another crystalline sponge New idea for structure analysis of compounds using protein An unexpected and unusually complex Co-Mefenamate with nine octahedrally coordinated crystallographically independent cobalt atoms obtained at room temperature Nitroxide with diphenylphosphino moiety: synthesis, supramolecular structure, biology and catalysis New forms of pharmaceutical co-crystals of gefitinib with resorcinol Study in the Solid State, Framework Energy and Crystal Structure by X-Ray Diffraction Techniques of Cetirizine and Levocetirizine Dihydrochloride Used as an Antihistamines Influence of guest lattice solvents on nanomechanical properties of pharmaceutical crystalline solids Photoswitchable dismantlers of biomaterials made of amyloid fibrils. |
Poster - 20 Polymorphism: Polymorphism Chair: Doris E. Braun Chair: Kenneth D. M. Harris
Poster session abstracts Importance of Polymorphism in Improving the Potency of Bioactive Molecules Tunable temperature of reversible phase transitions in a series of heterometallic carboxylate complexes with CaZn2-backbone Structural analysis, Ferroelectric and dielectric properties of single component organic multifunctional materials Stacking differences and similarities between a new and two old lapachol polymorphs Synthesis & crystallographic, spectroscopic and computational characterization of O-R substituents effects on the torsional angle of 3,3',4,4' substituted biphenyls A difficult art of crystallizing and characterizing elusive polymorphs of meloxicam The phenomenon of polymorphism within the stereoatomic model of crystal structures Crystal and molecular structures of small-molecule solids solved with the free-distribution software PSSP and WinPSSP Influence of the Lewis basicity hardness of recrystallization solvents on the coordination sphere of the complex [Co(3,5-dinitrobenzoate-O,O’)2]. Determination of the crystal structure of magnesium stearate hydrate using micrometre size single crystals |
Poster - 21 Quantum: Quantum crystallography Chair: Chérif F. Matta Chair: Anna Maria Makal Chair: PIERO MACCHI Chair: Katarzyna N. Jarzembska
Poster session abstracts How flexible is the water molecule structure? Cambridge Structural Database and ab initio calculations study. Crystallographic and Computational Electron Density of dx2-y2 Orbitals of Azo-Schiff Base Metal Complexes Using Conventional Programs EVIDENCE OF STRONG HYDROGEN BONDING IN CRYSTAL STRUCTURES OF TRANSITION METAL COMPLEXES Computational analysis of intermolecular interactions in a crystal with structural phase transitions The benefit and challenges of non-spherical refinements – NoSpherA2 Charge density distribution of API in crystals and ligand-receptor complexes Intermolecular interaction analysis from SCXRD and their relationship with observed properties in potential pharmaceuticals Three-Dimensional topological analysis of the experimental and theoretical electron density of a 5-Fluorocytosine/Isoniazid cocrystal Quantum crystallography, spectroscopic methods, and hot stage microscopy in the study of chromic multicomponent materials QM/MM-based charge density analysis of protein-ligand complexes: Towards medicinal chemistry and drug design perspective Experimental and theoretical charge density study of two tetranuclear transition metal clusters with single molecule magnet properties Understanding the Proton Tautomerism Mechanism in Organic Molecular Ferroelectrics: Insights from Quantum Crystallography Charge Density Studies of in-situ Crystallized Liquids with Hirshfeld Atom Refinement, Invariom-Model and Multipole-Model |
Poster - 22 Ptychography: Ptychography, imaging, coherent scattering Chair: Sine Larsen Chair: Ian Robinson
Poster session abstracts Ptychographically-assisted X-ray fluorescence nanotomography for characterization of complex materials Coherent X-ray imaging at ID16A: status and plans Toward dynamic ptychography using a spatiotemporal overlap constraint Coherent X-ray diffraction imaging to investigate structure and morphological evolution of calcium carbonate microparticles Super-resolution X-ray holography Diffraction imaging and tomography investigations on the hydration of gypsum plaster Grazing-incidence small angle X-ray photoncorrelation spectroscopy: limitations and opportunities Development and improvement of Bragg coherent diffraction imaging for expanding observable particle-size range Wavefield Characterisation of MHz XFEL Pulses Ptychographic image reconstruction using total variation regularization |
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6:30pm - 7:15pm |
Refreshment: Refreshment Location: Exhibition and poster area |
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7:15pm - 8:45pm |
Cultural programme: Concert - Dvorak ensemble Ensemble Website |
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