Dual kinetic and structural role for the surface in guiding SAS-6 self-assembly to direct centriole architecture [Data]doi:10.11588/data/3NKHAYheiDATA2021-09-231de Buhr, Svenja; Gräter, Frauke, 2021, "Dual kinetic and structural role for the surface in guiding SAS-6 self-assembly to direct centriole architecture [Data]", https://doi.org/10.11588/data/3NKHAY, heiDATA, V1Dual kinetic and structural role for the surface in guiding SAS-6 self-assembly to direct centriole architecture [Data]Coarse-grained molecular dynamics simulation datadoi:10.11588/data/3NKHAYde Buhr, SvenjaGräter, FraukeGromacsUCSF ChimeraSwiss Modelmartinize.pyVMDGermany's Excellence Strategy – 2082/1 – 390761711Germany's Excellence Strategy – 2082/1 – 390761711Germany's Excellence Strategy – 2082/1 – 390761711Germany's Excellence Strategy – 2082/1 – 390761711heiDATAGräter, Fraukede Buhr, Svenja2021-09-17Medicine, Health and Life SciencesMD simulationcoarse-grainingMartini force fieldSAS-6centriole assemblyThis 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. <br>
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.2020-03-012021-06-01Banterle, N., Nievergelt, A.P., de Buhr, S., Hatzopoulos, G.N., Brillard, C., Andany, S., Hübscher, T., Sorgenfrei, F.A., Schwarz, U.S., Gräter, F., Fantner, G.E., Gönczy, P., Dual kinetic and structural role for the surface in guiding SAS-6 self-assembly to direct centriole architecture. Nat Commun, (2021)10.1038/s41467-021-26329-1Banterle, N., Nievergelt, A.P., de Buhr, S., Hatzopoulos, G.N., Brillard, C., Andany, S., Hübscher, T., Sorgenfrei, F.A., Schwarz, U.S., Gräter, F., Fantner, G.E., Gönczy, P., Dual kinetic and structural role for the surface in guiding SAS-6 self-assembly to direct centriole architecture. Nat Commun, (2021)data.zipapplication/zipfigure_description.txttext/plaininput_params.zipapplication/zipndx_groups.zipapplication/zipreadmetext/plain; charset=US-ASCIIscripts.zipapplication/zipstructures.zipapplication/zip