M3: an integrative framework for structure determination of molecular machines

Ezgi KaracaJoão P G L M RodriguesAndrea GraziadeiAlexandre M J J Bonvin & Teresa Carlomagno

Nature Methods (2017) doi:10.1038/nmeth.4392 Received 21 April 2017 Accepted 05 July 2017 Published online 14 August 2017 LINK

We present a broadly applicable, user-friendly protocol that incorporates sparse and hybrid experimental data to calculate quasi-atomic-resolution structures of molecular machines. The protocol uses the HADDOCK framework, accounts for extensive structural rearrangements both at the domain and atomic levels and accepts input from all structural and biochemical experiments whose data can be translated into interatomic distances and/or molecular shapes.

An example of molecular assemby provided by our method