Conference Agenda

Session
MS-58: Ultra-high resolution macromolecular crystallography and quantum biocrystallography
Time:
Thursday, 19/Aug/2021:
10:20am - 12:45pm

Session Chair: Christian Jelsch
Session Chair: Alexander Wlodawer
Location: Club A

170 1st floor

Invited: Paulina Dominiak (Poland), Maciej Kubicki (Poland)


Session Abstract

Advances in ultra high resolution crystallography focussing on both methods for data collection, data processing, data reduction and the kinds of information gained from such high resolution structures. Raw diffraction data availability, led by SR facilities such as ESRF, would stimulate the possibilities of ultra high resolution data processing at even higher resolution taking studies into the charge density regime.

For all abstracts of the session as prepared for Acta Crystallographica see PDF in Introduction, or individual abstracts below.

 


Introduction
Presentations
10:20am - 10:25am
ID: 1789 / MS-58: 1
Introduction
Oral/poster

Introduction to session

Christian Jelsch, Alexander Wlodawer



10:25am - 10:55am
ID: 751 / MS-58: 2
Biological and macromolecular crystallography
Invited lecture to session
MS: Ultra-high resolution macromolecular crystallography and quantum biocrystallography
Keywords: Z-DNA; ultra-high resolution; multipolar model; disorder

Experimental studies of the details of electron density distribution in a Z-DNA hexamer: new insights, new problems

Maciej Kubicki1, Krzysztof Brzezinski2, Benoit Guillot3, Mariusz Jaskolski1,2, Zbigniew Dauter4

1Faculty of Chemistry, Adam Mickiewicz University in Pozna, Poznan, Poland; 2Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznan, Poland; 3Laboratoire de Cristallographie, Institut Jean Barriol, Université de Lorraine, Nancy, Franc; 4Macromolecular Crystallography Laboratory, National Cancer Institute, Argonne National Laboratory, Argonne, USA



10:55am - 11:25am
ID: 1378 / MS-58: 3
Biological and macromolecular crystallography
Invited lecture to session
MS: Ultra-high resolution macromolecular crystallography and quantum biocrystallography
Keywords: quantum crystallography; structure refinement; X-ray diffraction, electron diffraction; 3D ED, microED, aspherical scattering factors; multipolar model; TAAM; MATTS; UBDB; ELMAM2

Moving quantum crystallography from sub-atomic XRD to near-atomic 3D ED

Paulina Maria Dominiak, Michał Leszek Chodkiewicz, Barbara Gruza, Kunal Kumar Jha, Marta Kulik, Paulina Rybicka, Aleksandra Sypko

Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Warszawa, Poland



11:25am - 11:50am
ID: 1059 / MS-58: 4
Biological and macromolecular crystallography
Oral/poster
MS: Ultra-high resolution macromolecular crystallography and quantum biocrystallography, Structural biology of enzymes, mechanism and regulation
Keywords: Lipase; Fatty acid/metabolism; Lipids/chemistry; Enzymology/Enzyme regulation; ultra-high resolution; interfacial enzymology; tributyrin; CALB.

Principles of the mechanism of interfacial activation of a lipase: open and closed states and lipid – enzyme interactions in the limbus region of Candida antarctica Lipase B

Michele Cianci

Università Politecnica Delle Marche, Ancona, Italy



11:50am - 12:15pm
ID: 1308 / MS-58: 5
Biological and macromolecular crystallography
Poster
MS: Ultra-high resolution macromolecular crystallography and quantum biocrystallography
Keywords: Photoreduction, Thioredoxin, Tryparedoxin, Ultra-high resolution

Investigating the redox cycle of tryparedoxin at ultra-high resolution

Martin Streit, Hermann Schindelin

University of Wuerzburg, Wuerzburg, Germany



12:15pm - 12:40pm
ID: 638 / MS-58: 6
Biological and macromolecular crystallography
Oral/poster
MS: Ultra-high resolution macromolecular crystallography and quantum biocrystallography, Validation of cryoEM structures and maps, CryoEM for macromolecules - from single particles to microcrystals
Keywords: quantum crystallography, electron diffraction, Cryo-EM, electrostatic potential, MATTS

Theoretical electrostatic potential maps of macromolecules calculated with multipolar electron scattering factors

Marta Kulik, Michał Leszek Chodkiewicz, Paulina Maria Dominiak

Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Warsaw, Poland