Control of pathways and yields of protein crystallization through the interplay of nonspecific and specific attractions

TL;DR

This study uses computer simulations to explore how tuning specific and nonspecific interactions in model proteins influences their crystallization pathways and yields, revealing strategies to optimize protein crystal formation.

Contribution

It demonstrates how adjusting the balance of specific and nonspecific attractions can control crystallization pathways and improve yields in protein assembly.

Findings

Strong nonspecific interactions lead to liquidlike clustering before crystallization.

Weak nonspecific interactions favor growth via ordered nuclei.

Nonspecific interactions can enhance crystal yields in certain regimes.

Abstract

We use computer simulation to study crystal-forming model proteins equipped with interactions that are both orientationally specific and nonspecific. Distinct dynamical pathways of crystal formation can be selected by tuning the strengths of these interactions. When the nonspecific interaction is strong, liquidlike clustering can precede crystallization; when it is weak, growth can proceed via ordered nuclei. Crystal yields are in certain parameter regimes enhanced by the nonspecific interaction, even though it promotes association without local crystalline order. Our results suggest that equipping nanoscale components with weak nonspecific interactions (such as depletion attractions) can alter both their dynamical pathway of assembly and optimize the yield of the resulting material.