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Bayesian analysis of non-thermal structural changes induced by terahertz radiation in protein crystals

Gergely Katona ; Ida Lundholm ; Helena Rodilla (Institutionen för mikroteknologi och nanovetenskap, Terahertz- och millimetervågsteknik ) ; Maria-Jose Garcia-Bonete ; Annette Duelli ; Weixiao Yuan Wahlgren ; Gleb Bourenkov ; Josip Vukusic (Institutionen för mikroteknologi och nanovetenskap, Terahertz- och millimetervågsteknik ) ; Ran Friedman ; Thomas Schneider ; Jan Stake (Institutionen för mikroteknologi och nanovetenskap, Terahertz- och millimetervågsteknik )
IEEE IRMMW-THz conference 2016 (2162-2027). p. Article no 7758457. (2016)
[Konferensbidrag, refereegranskat]

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.



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Denna post skapades 2016-12-02. Senast ändrad 2017-02-22.
CPL Pubid: 245810

 

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