Structural Heterogeneity in Single Particle Imaging Using X-ray Lasers.
Journal
The journal of physical chemistry letters
ISSN: 1948-7185
Titre abrégé: J Phys Chem Lett
Pays: United States
ID NLM: 101526034
Informations de publication
Date de publication:
06 Aug 2020
06 Aug 2020
Historique:
pubmed:
25
6
2020
medline:
20
4
2021
entrez:
25
6
2020
Statut:
ppublish
Résumé
One of the challenges facing single particle imaging with ultrafast X-ray pulses is the structural heterogeneity of the sample to be imaged. For the method to succeed with weakly scattering samples, the diffracted images from a large number of individual proteins need to be averaged. The more the individual proteins differ in structure, the lower the achievable resolution in the final reconstructed image. We use molecular dynamics to simulate two globular proteins in vacuum, fully desolvated as well as with two different solvation layers, at various temperatures. We calculate the diffraction patterns based on the simulations and evaluate the noise in the averaged patterns arising from the structural differences and the surrounding water. Our simulations show that the presence of a minimal water coverage with an average 3 Å thickness will stabilize the protein, reducing the noise associated with structural heterogeneity, whereas additional water will generate more background noise.
Identifiants
pubmed: 32578996
doi: 10.1021/acs.jpclett.0c01144
pmc: PMC7416308
doi:
Substances chimiques
Ubiquitin
0
Muramidase
EC 3.2.1.17
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
6077-6083Références
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