IOTA: integration optimization, triage and analysis tool for the processing of XFEL diffraction images1

Autor: Lyubimov, Artem Y., Uervirojnangkoorn, Monarin, Zeldin, Oliver B., Brewster, Aaron S., Murray, Thomas D., Sauter, Nicholas K., Berger, James M., Weis, William I., Brunger, Axel T.
Jazyk: angličtina
Rok vydání: 2016
Předmět:
Zdroj: Journal of Applied Crystallography
ISSN: 1600-5767
0021-8898
Popis: An integration optimization, triage and analysis tool (IOTA) is presented, which uses a grid-search approach to maximize the success of indexing and integrating serial X-ray free-electron laser diffraction images. IOTA also includes several useful tools for on-site diffraction data processing.
Serial femtosecond crystallography (SFX) uses an X-ray free-electron laser to extract diffraction data from crystals not amenable to conventional X-ray light sources owing to their small size or radiation sensitivity. However, a limitation of SFX is the high variability of the diffraction images that are obtained. As a result, it is often difficult to determine optimal indexing and integration parameters for the individual diffraction images. Presented here is a software package, called IOTA, which uses a grid-search technique to determine optimal spot-finding parameters that can in turn affect the success of indexing and the quality of integration on an image-by-image basis. Integration results can be filtered using a priori information about the Bravais lattice and unit-cell dimensions and analyzed for unit-cell isomorphism, facilitating an improvement in subsequent data-processing steps.
Databáze: OpenAIRE
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