How does Mg2+(aq.) interact with ATP(aq.)? Observations through the lens of liquid-jet photoelectron spectroscopy - data

Dataset pertaining to the article "How does Mg2+(aq) interact with ATP(aq)? Biomolecular Structure through the Lens of Liquid-Jet Photoemission Spectroscopy", published in Journal of the American Chemical Society (doi: 10.1021/jacs.4c03174). Here, we arrive at new information on the interaction of ATP with Mg under physiological conditions by interpreting photoelectron spectra and intermolecular Coulombic decay from a liquid microjet.

Files with extension .h5 are hdf5-files structured according to the NeXus standard v2022.07, seehttps://www.nexusformat.org/https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/mpes-structure.htmlNeXus data files can be opened with any software capable of opening hdf5-structured files. The following viewers are adapted to the specifics of the NeXus data format:* nexpy (distributed with python)* https://h5web.panosc.eu/h5wasm (web-based NeXus viewer maintained by the European Photon and Neutron Open Science Cloud-consortium)

In each NeXus file-entry, two types of spectra are shown:1. Sweep-averaged spectra, integrated over the non-dispersive coordinate of our detector ('data'). For ATP spectra, the ADP overview spectrum, and ADP/Mg2+ Mg 2s spectra, a binding energy correction shifting the liquid 1b1 feature to 11.33 eV is applied.2. As-measured data ('raw').

Files with extension .txt are comma-separated ascii-files.

The following files are provided:

Photoemission data pertaining to adenosine phosphate PES measurements:atp-mg.h5 - ATP photoemission spectra in the presence of Mg2+ cations in varying concentrationadp-mg.h5 - ADP photoemission spectra in the presence of Mg2+ cations in varying concentrationamp-mg.h5 - AMP photoemission spectra in the presence of Mg2+ cations (a single concentration)atp-adp-amp.h5 - ATP, ADP, AMP photoemission without Mg admixturemg-only.h5 - Mg 2s core level spectra without ATPtham-only.h5 - VB band measured with only THAM (tris(hydroxymethyl)aminomethane), used as buffer for pH stabilizationatp-icd.h5 - ATP photoemission spectra in the presence of Mg2+ cations, kinetic energy range of ICD features (publication is based on the last three entries).

Numeric representations of the traces shown in the article's figures:Figure_3-data.txtFigure_5a-Mg2p.txtFigure_5a-Mg2s.txtFigure_5a-Mgonly.txtFigure_5a-P2p.txtFigure_5a-P2s.txtFigure_5b.txtFigure_5c.txtFigure_6-ADP.txtFigure_6-AMP.txtFigure_6-ATP.txtFigure_8a-data.txtFigure_S2-Tris.txtFigure_S2-Tris_with_Mg2+.txtFigure_S4-data.txt.

Version history3: updated to reflect changes in Figure numbering between ArXiv-post and version published in JACS, additional Figure 5-data added2: NeXus-data added1: initial upload

Contact person for questions regarding this data set: Uwe Hergenhahn, [e-mail] . If you use these data for your scientific work we are curious to learn about it.