Limiting the Effects of Radiation Damage in MicroED through Dose Selection during Data Processing

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Colyn Bwanika, HenriStockholms universitet,Institutionen för material- och miljökemi (MMK) (author)

Limiting the Effects of Radiation Damage in MicroED through Dose Selection during Data Processing

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LIBRIS-ID:oai:DiVA.org:su-192527
https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-192527URI

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Language:English
Summary in:English

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Microcrystal electron diffraction (MicroED), also known as three-dimensional electron diffraction (3D ED), allows collection of diffraction data from submicron-sized crystals under low electron dose conditions, typically around 5-6 e-Å-2 in total. Despite having several advantages of MicroED over most conventional X-ray crystallographic techniques, susceptibility to radiation damage is a big problem that remains to be solved. Similar to X-ray crystallography, radiation damage to the macromolecular crystal structures in MicroED manifests in two forms, the global damage that affects the overall crystal lattice order and the site-specific damage that affects highly sensitive residues and moieties in macromolecules. In this study, we investigated data processing strategies that could be used to limit the effects of radiation damage to the crystal even when data collection is performed at high electron doses. During MicroED data collection, radiation damage increases with the number of acquired ED frames because the accumulated electron dose increases. To limit the damage, we propose to process only the first few frames of a dataset with a certain low dose cutoff. Data collected from several crystals and processed in this way can be merged to increase completeness and subsequently be used for structure refinement. According to our results, this approach improves the resolution of the data, the data statistics, the structure determination, and the quality of the final structure. The suggested approach could be especially useful in MicroED structure-based drug discovery where atomic resolution structures will provide detailed information about ligand-protein binding properties, which are essential during library screening and hit identification.

Subject headings and genre

NATURVETENSKAP Biologi Strukturbiologi hsv//swe
NATURAL SCIENCES Biological Sciences Structural Biology hsv//eng
NATURVETENSKAP Kemi Fysikalisk kemi hsv//swe
NATURAL SCIENCES Chemical Sciences Physical Chemistry hsv//eng
Microcrystal Electron Diffraction (MicroED)
Data processing
macromolecular structure
global radiation damage
site-specific radiation damage

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Zhao, Jingjing,1988-Stockholms universitet,Institutionen för material- och miljökemi (MMK)(Swepub:su)jinzh (author)
Hofer, GerhardStockholms universitet,Institutionen för material- och miljökemi (MMK)(Swepub:su)geho3329 (author)
H. Sauer, Uwe (author)
Xu, HongyiStockholms universitet,Institutionen för material- och miljökemi (MMK)(Swepub:su)hxu (author)
Stockholms universitetInstitutionen för material- och miljökemi (MMK) (creator_code:org_t)

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By the author/editor: Colyn Bwanika, H ...; Zhao, Jingjing, ...; Hofer, Gerhard; H. Sauer, Uwe; Xu, Hongyi

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NATURAL SCIENCES: NATURAL SCIENCES; and Biological Scien ...; and Structural Biolo ...

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By the university: Stockholm University

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