Bayesian analysis of non-thermal structural changes induced by terahertz radiation in protein crystals
Paper i proceeding, 2016

We have periodically (25ms on – 25ms off) illuminated lysozyme crystals with 0.4 THz radiation and simultaneously monitored their X-ray diffraction intensity in order to study non-thermal structural changes in the protein. In this work we analyze the X-ray scaled and unmerged diffraction intensity observations using a multivariate Bayesian model in order to improve the accuracy of the intensity estimates. The diffraction intensity pairs of the illuminated and non-illuminated state show a predominantly positive correlation. The correlation decreases with increasing resolution suggesting that finer slicing and faster sampling of the rocking curve may further improve the accuracy and effect size of structure factor amplitude differences, making the interpretation of structural changes more straightforward. The improved analysis retains the most important structural features described previously (in helix 3) and provide addition details about the B-factor changes close to the substrate binding site.


Gergely Katona

Göteborgs universitet

Ida Lundholm

Göteborgs universitet

Helena Rodilla

Chalmers, Mikroteknologi och nanovetenskap, Terahertz- och millimetervågsteknik

Maria-Jose Garcia-Bonete

Göteborgs universitet

Annette Duelli

Göteborgs universitet

Weixiao Yuan Wahlgren

Göteborgs universitet

Gleb Bourenkov

European Molecular Biology Laboratory

Josip Vukusic

Chalmers, Mikroteknologi och nanovetenskap, Terahertz- och millimetervågsteknik

Ran Friedman

Linnéuniversitetet, Kalmar

Thomas Schneider

European Molecular Biology Laboratory

Jan Stake

Chalmers, Mikroteknologi och nanovetenskap, Terahertz- och millimetervågsteknik

International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz

21622027 (ISSN) 21622035 (eISSN)

Vol. 2016-November Article no 7758457- 7758457
978-1-4673-8485-8 (ISBN)


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