Simulations of single-particle imaging of hydrated proteins with x-ray free-electron lasers

C. Fortmann-Grote; J. Bielecki; Z. Jurek; R. Santra; B. Ziaja-Motyka; A. P. Mancuso

doi:10.1117/12.2275274

23 August 2017 Simulations of single-particle imaging of hydrated proteins with x-ray free-electron lasers

C. Fortmann-Grote, J. Bielecki, Z. Jurek, R. Santra, B. Ziaja-Motyka, A. P. Mancuso

Proceedings Volume 10388, Advances in Computational Methods for X-Ray Optics IV; 103880M (2017) https://doi.org/10.1117/12.2275274
Event: SPIE Optical Engineering + Applications, 2017, San Diego, California, United States

Abstract

We employ start–to-end simulations to model coherent diffractive imaging of single biomolecules using x-ray free electron lasers. This technique is expected to yield new structural information about biologically relevant macromolecules thanks to the ability to study the isolated sample in its natural environment as opposed to crystallized or cryogenic samples. The effect of the solvent on the diffraction pattern and interpretability of the data is an open question. We present first results of calculations where the solvent is taken into account explicitly. They were performed with a molecular dynamics scheme for a sample consisting of a protein and a hydration layer of varying thickness. Through R–factor analysis of the simulated diffraction patterns from hydrated samples, we show that the scattering background from realistic hydration layers of up to 3 Å thickness presents no obstacle for the resolution of molecular structures at the sub–nm level.

Conference Presentation

Citation Download Citation

C. Fortmann-Grote, J. Bielecki, Z. Jurek, R. Santra, B. Ziaja-Motyka, and A. P. Mancuso "Simulations of single-particle imaging of hydrated proteins with x-ray free-electron lasers", Proc. SPIE 10388, Advances in Computational Methods for X-Ray Optics IV, 103880M (23 August 2017); https://doi.org/10.1117/12.2275274

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available