Journal article Open Access

Structural Heterogeneity in Single Particle Imaging Using X‑ray Lasers

Thomas Mandl; Christofer Östlin; Ibrahim E. Dawod; Maxim N. Brodmerkel; Erik G. Marklund; Andrew V. Martin; Nicusor Timneanu; Carl Caleman

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    <subfield code="a">&lt;p&gt;One of the challenges facing single particle imaging with ultrafast X-ray&lt;br&gt;
pulses is the structural heterogeneity of the sample to be imaged. For the method to succeed&lt;br&gt;
with weakly scattering samples, the diffracted images from a large number of individual&lt;br&gt;
proteins need to be averaged. The more the individual proteins differ in structure, the lower&lt;br&gt;
the achievable resolution in the final reconstructed image. We use molecular dynamics to&lt;br&gt;
simulate two globular proteins in vacuum, fully desolvated as well as with two different&lt;br&gt;
solvation layers, at various temperatures. We calculate the diffraction patterns based on the&lt;br&gt;
simulations and evaluate the noise in the averaged patterns arising from the structural&lt;br&gt;
differences and the surrounding water. Our simulations show that the presence of a minimal&lt;br&gt;
water coverage with an average 3 &amp;Aring; thickness will stabilize the protein, reducing the noise associated with structural heterogeneity,&lt;br&gt;
whereas additional water will generate more background noise.&lt;/p&gt;</subfield>
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