EDIAscorer
EDIA (Electron Density Score for Individual Atoms) is a tool for quantifying how well individual atoms in a crystallographically resolved structure are supported by the experimental electron density. Scores for multiple atoms can be combined using a power mean to calculate EDIAm, which summarizes the electron density support for a group of atoms, such as a ligand, amino acid residue, or active site.
Key benefits
Quantifies electron density support at the level of individual atoms
Provides combined EDIAm scores for selected groups of atoms
Supports the assessment of ligands, residues, and complete active sites
Enables objective and reproducible evaluation of structural model quality
Helps identify poorly supported atoms or molecular regions
Facilitates comparison of structural components across protein–ligand complexes
Applications
Validation of ligands in crystallographic protein structures
Assessment of electron density support for amino acid residues
Quality evaluation of protein binding sites and active sites
Identification of potentially mis-modelled atoms or molecular fragments
Selection of reliable protein–ligand complexes for docking and modelling studies
Quality control of structural datasets used for method development
Intended use
EDIA is intended for structural biologists, crystallographers, medicinal chemists, and computational chemists working with crystallographically resolved molecular structures. It is particularly suited for users who need an objective measure of electron density support for individual atoms or defined groups of atoms before using structures in downstream analysis.
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