ID: 1940
/ Poster - 13 Data: 1
Poster session abstracts
Poster
Poster session abstracts
Radomír Kužel
ID: 338
/ Poster - 13 Data: 2
Bursary application
Oral/poster
MS: High troughput vs. careful planning: How to get the best data?Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics)Keywords: X-ray single crystal diffraction, small molecules, diffraction beamline, high-throughput crystallography
X-ray structural analysis of crystalline materials at the XSA/Belok beamline at synchrotron radiation source of the Kurchatov institite
Vladimir Lazarenko1, Yan Zubavichus2, Pavel Dorovatovskii1, Roman Svetogorov1
1NRC "Kurchatov institute", Moscow, Russian Federation; 2Boreskov Institute of Catalysis SB RAS, Novosibirsk, Russian Federation
Bibliography 1.Trofimov A. A. et al. Structural study of the X-ray-induced enzymatic reaction of octahaem cytochrome c nitrite reductase //Acta Crystallographica Section D: Biological Crystallography. – 2015. – Т. 71. – №. 5. – С. 1087-1094.
2. Lazarenko V. A. et al. High-Throughput Small-Molecule Crystallography at the ‘Belok’Beamline of the Kurchatov Synchrotron Radiation Source: Transition Metal Complexes with Azomethine Ligands as a Case Study //Crystals. – 2017. – Т. 7. – №. 11. – С. 325.
3.Arkhipov S. G. et al. The role of S-bond in tenoxicam keto–enolic tautomerization //CrystEngComm. – 2019. – Т. 21. – №. 36. – С. 5392-5401.
4. Svetogorov R.D., Lazarenko V.A. et. al. Belok/XSA diffraction beamline for studying crystalline samples at Kurchatov synchrotron radiation source// Crystal research and technology, in press 2020.
ID: 1339
/ Poster - 13 Data: 3
Theory, computation, modelling, data, standards
Oral/poster
MS: Handling of big data in crystallographyKeywords: XFEL, FAIR, MX data, Gold Standard, Archiving
Using the Gold Standard for data archival at kilohertz speeds
Aaron Brewster1, Herbert Bernstein2, Andreas Förster3, Graeme Winter4
1Lawrence Berkeley National Lab, Albany, United States of America; 2Ronin Institute for Independent Scholarship; 3DECTRIS Ltd; 4Diamond Light Source Ltd
ID: 1230
/ Poster - 13 Data: 4
Theory, computation, modelling, data, standards
Oral/poster
MS: Handling of big data in crystallography, Structural bioinformaticsPosters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas)Keywords: Clustering, Serial Crystallography, Lattice Identification, Dirichlet Cell
DC7, A very efficient lattice comparison metric
Herbert J. Bernstein1, Lawrence C. Andrews2
1Ronin Institute for Independent Scholarship, c/o NSLS II, Brookhaven National Laboratory, Upton, NY 11973-5000, USA; 2Ronin Institute for Independent Scholarship, 9515 NE 137th St, Kirkland,WA, 98034-1820, USA
ID: 732
/ Poster - 13 Data: 5
Bursary application
Poster
MS: Handling of big data in crystallographyPosters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics)Keywords: seed skewness, signal detection, integration, laue crystallography
Seed-skewness algorithm for x-ray diffraction signal detection in the time-resolved synchrotron Laue photocrystallography
Dariusz Krzysztof Szarejko, Radosław Kamiński, Piotr Łaski, Katarzyna N. Jarzembska
Departmen of Chemistry, Warsaw University, Warszawa, Poland
ID: 1611
/ Poster - 13 Data: 6
Poster sessions
Poster
Posters only: Crystallographic dataKeywords: metadata, database, curation
Metadata for better data - Growing and improving the Cambridge Structural Database
Natalie Johnson, Seth B Wiggin, Suzanna C Ward, Ian Bruno
Cambridge Crystallographic Data Centre, Cambridge, United Kingdom
ID: 1476
/ Poster - 13 Data: 7
Theory, computation, modelling, data, standards
Poster
Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics)Keywords: Crystallography Open Database, chemistry, cheminformatics
Chemical annotation in the Crystallography Open Database
Andrius Merkys1, Antanas Vaitkus1, Algirdas Grybauskas1, Aleksandras Konovalovas1, Miguel Quirós Olozábal2, Saulius Gražulis1
1Vilnius University Life Sciences Center, Saulėtekio al. 7, 10257 Vilnius, Lithuania; 2Departamento de Química Inorgánica, Universidad de Granada, 18071, Granada, Spain
ID: 1512
/ Poster - 13 Data: 8
Theory, computation, modelling, data, standards
Poster
Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas)Keywords: Cambridge Structural Database, quantum chemical calculations, high energetic materials, hydrogen bond
Role of hydrogen bonding in modifications of impact sensitivities of high energetic materials: evidence from crystal structures and quantum chemical calculations
Dušan Ž. Veljković1, Danijela S. Kretić1, Ivana S. Veljković2, Dušan P. Malenov1, Dragan B. Ninković3, Snežana D. Zarić1
1University of Belgrade - Faculty of Chemistry, Studentski trg 12 - 16, Belgrade, Serbia; 2University of Belgrade – Institute of Chemistry, Technology and Metallurgy – National Institute of the Republic of Serbia, Njegoševa 12, Belgrade, Serbia; 3Innovation center of the Faculty of Chemistry, Studentski trg 12-16, Belgrade, Serbia
ID: 1551
/ Poster - 13 Data: 9
Poster sessions
Poster
Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics)Keywords: COD, database, DDLm, SMILES, OPTIMADE
Improvements to the data search and validation functionality in the Crystallography Open Database
Antanas Vaitkus1, Andrius Merkys1, Algirdas Grybauskas1, Aleksandras Konovalovas1, Miguel Quirós Olozábal2, Saulius Gražulis1,3
1Vilnius University, Life Sciences Center, Institute of Biotechnology, Saulėtekio 7, LT-10257 Vilnius, Lithuania; 2Departamento de Química Inorgánica, Universidad de Granada, 18071, Granada, Spain; 3Vilnius University, Faculty of Mathematics and Informatics, Naugarduko 24, LT-03225 Vilnius, Lithuania
ID: 1708
/ Poster - 13 Data: 10
Biological and macromolecular crystallography
Oral/poster
MS: Integrative structural biology: The next 50 years of the Protein Data BankKeywords: Protein Data Bank, Radiation Damage, B factors, Bdamage
A “post-mortem” analysis of radiation damage in the Protein Data Bank with the Bnet metric
Kathryn Shelley1,2, Elspeth Garman2
1School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, United Kingdom; 2Dept of Biochemistry, University of Oxford, Oxford, OX1 3QU, United Kingdom
ID: 1209
/ Poster - 13 Data: 11
Special Sessions
Oral/poster
Special sessions: Advances in data and model validation in biomolecular Small-Angle Scattering: Impacts on data and meta-data recording and data archivingKeywords: BioSAXS; Data treatment; Data archiving; Grid-computing
Data treatment and data storage at the BioSAXS beamline TPS 13A
Orion Shih1, Chun-Jen Su1, Yi-Qi Yeh1, Kuei-Fen Liao1, Je-Wei Chang1, Chen-An Wang1, Wei-Ru Wu1, U-Ser Jeng1,2
1National Synchrotron Radiation Research Center, Hsinchu Science Park, Hsinchu 30076, Taiwan; 2Department of Chemical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan
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