MD data (author K. Pluhackova):
Initial coordinate and simulation input files and a coordinate files of the final outputs as well as of the simulation trajectories (protein only) for all-atom MD simulations of LvrB performed using CHARMM36m/TIP4p in GROMACS2023. (pdb, xtc)
Simulation data on phosphorylated aspartic acid (residue APP) with parameters generated by CHARMM-GUI are included.
Analysis scritps of experimental data (authors S. Hiller and E. Augustoni):
The jupyter notebook titled "integrate_dotplot.ipynb" is used to quantify dot intensities from an autophosphorylation assay.
The directory YD_distance_pdb contains pdb files and scripts used to statistically analyze domain structures of two-component systems.
Details can be found in the Methods of our paper.
; Hiller, Sebastian