Computational and Experimental Approaches to Controlling Bacterial Microcompartment Assembly

Yaohua Li, Nolan W. Kennedy, Siyu Li, Carolyn E. Mills, Danielle Tullman-Ercek, Monica Olvera De La Cruz*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations


Bacterial microcompartments compartmentalize the enzymes that aid chemical and energy production in many bacterial species. They are postulated to help bacteria survive in hostile environments. Metabolic engineers are interested in repurposing these organelles for non-native functions. Here, we use computational, theoretical, and experimental approaches to determine mechanisms that effectively control microcompartment self-assembly. We find, via multiscale modeling and mutagenesis studies, the interactions responsible for the binding of hexamer-forming proteins in a model system, the propanediol utilization bacterial microcompartments from Salmonella enterica serovar Typhimurium LT2. We determine how the changes in the microcompartment hexamer protein preferred angles and interaction strengths can modify the assembled morphologies. We demonstrate that such altered strengths and angles are achieved via amino acid mutations. A thermodynamic model provides guidelines to design microcompartments of various morphologies. These findings yield insight in controlled protein assembly and provide principles for assembling microcompartments for biochemical or energy applications as nanoreactors.

Original languageEnglish (US)
Pages (from-to)658-670
Number of pages13
JournalACS Central Science
Issue number4
StatePublished - Apr 28 2021

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)


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