Resolution-standardized evaluation of ligand atomic coordinates in crystallographic structures using machine learning
Year: 2026
Type: preprint
Abstract: Accurate assessment of ligand coordinate–density consistency across different resolutions remains challenging in macromolecular crystallography. We introduce the atomic Box Correlation Coefficient (aBCC), an atom-level metric for evaluating the consistency between ligand atomic coordinates and electron density in a resolution-standardized framework. To predict aBCC values from electron-density maps, we developed QAEmap, a machine-learning model based on three-dimensional convolutional neural networks (3D-CNNs). The model was trained using Fourier-truncated electron-density maps and corresponding ligand coordinates generated from high-resolution structures in the Protein Data Bank. It was evaluated using both Fourier-truncated electron-density maps and experimentally determined PDB structures. was evaluated using both Fourier-truncated electron-density maps and experimentally determined PDB structures.The prediction accuracy gradually decreased with decreasing resolution, but remained reliable up to ∼3.5 Å. These results demonstrate that aBCC enables resolution-standardized atom-wise evaluation of coordinate–density consistency across different resolutions and provide a foundation for further development and refinement of machine learning-based coordinate validation. Synopsis We introduce the atomic box correlation coefficient (aBCC), a machine learning-based metric for the resolution-standardized atom-level evaluation of ligand coordinate–density consistency in crystallographic structures. aBCC provides a common framework for assessing and communicating the local coordinate reliability between structural biologists and researchers in structure-based drug discovery.
Language: English
Subfield: Structural Biology
Domain: Life Sciences
Open Access status: green
Award: G5322499592
OpenAlex ID: W7203674449