An ISA-Tab specification for protein titration data exchange

TL;DR

This paper presents an ISA-Tab data exchange specification tailored for protein titration data, facilitating standardized sharing and preservation of experimental pKa and electrostatics data in biological research.

Contribution

It adapts the ISA-Tab standard specifically for biomolecular titration data, enabling structured, reproducible data sharing for protein electrostatics studies.

Findings

Developed a specialized ISA-Tab template for protein titration data

Curated and publicly shared diverse pKa and electrostatics datasets

Enhanced data reproducibility and accessibility in protein research

Abstract

Data curation presents a challenge to all scientific disciplines to ensure public availability and reproducibility of experimental data. Standards for data preservation and exchange are central to addressing this challenge: the Investigation-Study-Assay Tabular (ISA-Tab) project has developed a widely used template for such standards in biological research. This paper describes the application of ISA-Tab to protein titration data. Despite the importance of titration experiments for understanding protein structure, stability, and function and for testing computational approaches to protein electrostatics, no such mechanism currently exists for sharing and preserving biomolecular titration data. We have adapted the ISA-Tab template to provide a structured means of supporting experimental structural chemistry data with a particular emphasis on the calculation and measurement of pKa values. This activity has been performed as part of the broader pKa Cooperative effort, leveraging data that has been collected and curated by the Cooperative members. In this article, we present the details of this specification and its application to a broad range of pKa and electrostatics data obtained for multiple protein systems. The resulting curated data is publicly available at http://pkacoop.org.