Raw nuclear magnetic resonance data of human linker histone H1x lacking the C-terminal domain (NGH1x) and trajectory data of nanosecond molecular dynamics simulations of GH1x- and NGH1x-chromatosomes (MD data).

GH1x (PDB: 2LSO) or NGH1x (residues 1 – 120 of human H1x; UniProtKB: Q92522(H1X_HUMAN) were docked to the nucleosome structure (PDB: 4QLC) as described (De Wit, H., Koorsen, G. Docking data of selected human linker histone variants to the nucleosome. Data in Brief (2020) 30: 105580 https://doi.org/10.1016/j.dib.2020.105580) and superimposed on complete nucleosome structures (L.L. Du Preez, The structure and position of the histone terminal domains as a function of linker histone variants and post-translational modifications - A molecular dynamics study, Unpublished doctoral dissertation (2019) University of the Free State, South Africa.).

MD simulations were performed at the University of the Free State (UFS) High-Performance Computing (HPC) Cluster using GROMACS v 4.6.7. The AMBER03 all-atom force field and TIP3P water model were used. Periodic boundary conditions were applied, and long-range electrostatics were treated with the PME method (grid spacing: 0.16 nm and 0.8 nm cut-off).

The data provided gives the trajectory files of GH1x- and NGH1x-chromatosomes the in TPR, GRO and XTC formats.

Starting structures are provided in PDB format: GH1x-chromatosome_frame1.pdb and NGH1x-chromatosome_frame1.pdb.

Quality control of each trajectory was conducted after the 600 ns simulation run was complete (Quality_control_analyses.pdf).

GH1x（PDB(Protein Data Bank): 2LSO）或NGH1x（人类H1x的1~120位残基；UniProtKB: Q92522(H1X_HUMAN)）按照文献所述（De Wit, H., Koorsen, G. 人类接头组蛋白变体对接核小体的对接数据. 数据简报 (2020) 30: 105580 https://doi.org/10.1016/j.dib.2020.105580）对接至核小体结构（PDB: 4QLC），并叠加于完整核小体结构（L.L. Du Preez, 《组蛋白末端结构域的结构与定位：基于接头组蛋白变体与翻译后修饰的分子动力学研究》，未发表博士学位论文（2019），南非自由州大学）。
分子动力学（Molecular Dynamics, MD）模拟于南非自由州大学高性能计算（High-Performance Computing, HPC）集群完成，使用GROMACS v4.6.7软件。模拟采用AMBER03全原子力场与TIP3P水模型。体系应用周期性边界条件，长程静电相互作用采用PME（Particle Mesh Ewald）方法处理（网格间距：0.16 nm，截断半径0.8 nm）。
本数据集提供TPR、GRO及XTC格式的GH1x-与NGH1x-染色质小体轨迹文件。
初始结构以PDB格式提供：GH1x-chromatosome_frame1.pdb及NGH1x-chromatosome_frame1.pdb。
600 ns模拟运行结束后，对每条轨迹开展了质控分析（Quality_control_analyses.pdf）。