European Molecular Biology Laboratory, Structural and Computational Biology Unit, Heidelberg, Germany.
Bijvoet Center for Biomolecular Research, Faculty of Science, Utrecht University, Utrecht, the Netherlands.
Nat Methods. 2017 Sep;14(9):897-902. doi: 10.1038/nmeth.4392. Epub 2017 Aug 14.
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.
我们提出了一个广泛适用、用户友好的协议，该协议结合了稀疏和混合实验数据，以计算分子机器的准原子分辨率结构。该协议使用 HADDOCK 框架，考虑到结构域和原子水平上的广泛结构重排，并接受所有结构和生化实验的输入，这些实验的数据可以转化为原子间距离和/或分子形状。
