Data for article "Minimal Structural Perturbation of Histatin 5 in Crowded Environments: Insights from Small-Angle X-ray Scattering, Dynamic Light Scattering, and Computer Simulations"

Data for the article "Minimal structural perturbation of Histatin 5 in crowded environments: Insights from small-angle X-ray scattering, dynamic light scattering, and computer simulations" (2025), by Eric Fagerberg, Peter Holmqvist, Samuel Lenton, Petra Pernot and Marie Skepö, Journal of Colloid and Interface Science. DOI: 10.1016/j.jcis.2025.138310 Includes Gromacs simulation trajectories (excluding water and ions) for the Martini and All-atom simulations, including top files, output gro files, index files and mdp files, so you can compile tpr files that are valid for whatever Gromacs version that you are using. edr-files are excluded, as including these would break the storage limits of Zenodo (contact corresponding author of these are of interest). Includes input files and output files for the MOLSIM simulations (referred to as "bead-necklace model" in the article - MOLSIM is the name of the software used for the bead-necklace simulations). Includes SAXS data, processed and re-binned. In the SAXS data, if the filename after the name of the sample contains an "H", then the file is a mix of the sample and Hst5. Example: "SampleP2K10HAv_BufferAv_sub_25.dat" contains 10 mg/ml of PEG2K and 10 mg/ml of Hst5, while "SampleP2K10Av_BufferAv_sub_25.dat" only contains 10 mg/ml of PEG2K. "Extracted SAXS" files is data where a SAXS curve from a mixture of crowder and Hst5 was substracted with a SAXS curve of pure crowder. Includes DLS data. The "pseudo-trajectory" are Hst5 structures vertically aligned from both all-atom and Martini simulations, where the Martini-structures were fine-grained using the BACKWARD algorithm. Each frame contains only 1 Hst5 chain - in the original frames, there were 4 chains per frame, but each original frame has been "wrapped" into four frames containing one Hst5 chain. Also note that only Ca-coordinates are included in this pseudo-trajectory. The same zip-file also contains files generated for the PCA performed on this pseudo-trajectory. The "Fig" files contains scripts and data to directly reproduce all figures found in the main text of the article. Take note that the scripts may require a few Python packages to run.