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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{
  "publisher": "Zenodo", 
  "DOI": "10.5281/zenodo.4087872", 
  "author": [
    {
      "family": "Thomas Mandl"
    }, 
    {
      "family": "Christofer \u00d6stlin"
    }, 
    {
      "family": "Ibrahim E. Dawod"
    }, 
    {
      "family": "Maxim N. Brodmerkel"
    }, 
    {
      "family": "Erik G. Marklund"
    }, 
    {
      "family": "Andrew V. Martin"
    }, 
    {
      "family": "Nicusor Timneanu"
    }, 
    {
      "family": "Carl Caleman"
    }
  ], 
  "issued": {
    "date-parts": [
      [
        2020, 
        10, 
        14
      ]
    ]
  }, 
  "abstract": "<p>One of the challenges facing single particle imaging with ultrafast X-ray<br>\npulses is the structural heterogeneity of the sample to be imaged. For the method to succeed<br>\nwith weakly scattering samples, the diffracted images from a large number of individual<br>\nproteins need to be averaged. The more the individual proteins differ in structure, the lower<br>\nthe achievable resolution in the final reconstructed image. We use molecular dynamics to<br>\nsimulate two globular proteins in vacuum, fully desolvated as well as with two different<br>\nsolvation layers, at various temperatures. We calculate the diffraction patterns based on the<br>\nsimulations and evaluate the noise in the averaged patterns arising from the structural<br>\ndifferences and the surrounding water. Our simulations show that the presence of a minimal<br>\nwater coverage with an average 3 &Aring; thickness will stabilize the protein, reducing the noise associated with structural heterogeneity,<br>\nwhereas additional water will generate more background noise.</p>", 
  "title": "Structural Heterogeneity in Single Particle Imaging Using X\u2011ray Lasers", 
  "type": "article-journal", 
  "id": "4087872"
}
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