Modeling of XFEL induced ionization and atomic displacement in protein nanocrystals

Carl Caleman; Nicusor Tîmneanu; Andrew V. Martin; Thomas A. White; Howard A. Scott; Anton Barty; Andrew Aquila; Henry N. Chapman

doi:10.1117/12.929294

17 October 2012 Modeling of XFEL induced ionization and atomic displacement in protein nanocrystals

Carl Caleman, Nicusor Tîmneanu, Andrew V. Martin, Thomas A. White, Howard A. Scott, Anton Barty, Andrew Aquila, Henry N. Chapman

Author Affiliations +

Proceedings Volume 8504, X-Ray Free-Electron Lasers: Beam Diagnostics, Beamline Instrumentation, and Applications; 85040H (2012) https://doi.org/10.1117/12.929294
Event: SPIE Optical Engineering + Applications, 2012, San Diego, California, United States

Abstract

X-ray free-electron lasers enable high-resolution imaging of biological materials by using short enough pulses to outrun many of the effects of radiation damage. Experiments conducted at the LCLS have obtained diffraction data from single particles and protein nanocrystals at doses to the sample over 3 GGy. The details of the interaction of the X-ray FEL pulse with the sample determine the limits of this new paradigm for imaging. Recent studies suggest that in the case of crystalline samples, such as protein nanocrystals, the atomic displacements and loss of bound electrons in the crystal (due to the high X- ray intensity) has the effect of gating the diffraction signal, and hence making the experiment less radiation sensitive. Only the incident photon intensity in the first part of the pulse, before the Bragg diffraction has died out, is relevant to acquiring signal and the rest of the pulse will mainly contribute to a diffuse background. In this work we use a plasma based non-local thermodynamic equilibrium code to explore the displacement and the ionization of a protein nanocrystal at various X-ray wavelengths and intensities.

Citation Download Citation

Carl Caleman, Nicusor Tîmneanu, Andrew V. Martin, Thomas A. White, Howard A. Scott, Anton Barty, Andrew Aquila, and Henry N. Chapman "Modeling of XFEL induced ionization and atomic displacement in protein nanocrystals", Proc. SPIE 8504, X-Ray Free-Electron Lasers: Beam Diagnostics, Beamline Instrumentation, and Applications, 85040H (17 October 2012); https://doi.org/10.1117/12.929294

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