Dual kinetic and structural role for the surface in guiding SAS-6 self-assembly to direct centriole architecture [Data] (doi:10.11588/data/3NKHAY)

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

doi:10.11588/data/3NKHAY

heiDATA

2021-09-23

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de 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, V1

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

Coarse-grained molecular dynamics simulation data

doi:10.11588/data/3NKHAY

de Buhr, Svenja (Heidelberg University, Interdisciplinary Center for Scientific Computing (IWR) and Heidelberg Institute for Theoretical Studies (HITS))

Gräter, Frauke (Heidelberg University, Interdisciplinary Center for Scientific Computing (IWR) and Heidelberg Institute for Theoretical Studies (HITS))

Gromacs

UCSF Chimera

Swiss Model

martinize.py

VMD

Germany's Excellence Strategy – 2082/1 – 390761711

Germany's Excellence Strategy – 2082/1 – 390761711

Germany's Excellence Strategy – 2082/1 – 390761711

Germany's Excellence Strategy – 2082/1 – 390761711

heiDATA

Gräter, Frauke

de Buhr, Svenja

2021-09-17

https://doi.org/10.11588/data/3NKHAY

Medicine, Health and Life Sciences, MD simulation, coarse-graining, Martini force field, SAS-6, centriole assembly

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. <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.

2020-03-01-2021-06-01

Banterle, 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/s41467-021-26329-1

Banterle, 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)

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input_params.zip

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scripts.zip

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structures.zip

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