Dual kinetic and structural role for the surface in guiding SAS-6 self-assembly to direct centriole architecture [Data]

This dataset contains input structures and parameters for coarse-grained molecular dynamics simulation of SAS-6 protein oligomers as well as post-processing files and analysis scripts. Abstract of related publication: Discovering mechanisms governing organelle assembly is a fundamental pursuit in the life sciences. The centriole is an evolutionarily conserved organelle with a signature 9-fold symmetrical chiral arrangement of microtubules imparted onto the cilium it templates. The first structure in nascent centrioles is a cartwheel, which comprises stacked 9-fold symmetrical SAS-6 ring polymers and emerging orthogonal to a surface surrounding resident centrioles. The mechanisms through which SAS-6 polymerization ensures centriole organelle architecture remain elusive. We deployed photothermally-actuated off-resonance tapping high-speed atomic force microscopy (PORT-HS-AFM) to decipher surface SAS-6 self-assembly mechanisms. We discovered that the surface shifts the reaction equilibrium by ~104 compared to solution. Moreover, coarse-grained molecular dynamics simulations and PORT-HS-AFM revealed that the surface converts the inherently helical propensity of SAS-6 polymers into 9-fold rings with residual asymmetry, which may guide ring stacking and impart chiral features to centrioles and cilia. Overall, our work reveals fundamental design principles governing centriole assembly.