PDC: a highly compact file format to store protein 3D coordinates.

Abstract

Recent improvements in computational and experimental techniques for obtaining protein structures have resulted in an explosion of 3D coordinate data. To cope with the ever-increasing sizes of structure databases, this work proposes the Protein Data Compression (PDC) format, which compresses coordinates and temperature factors of full-atomic and Cα-only protein structures. Without loss of precision, PDC results in 69% to 78% smaller file sizes than Protein Data Bank (PDB) and macromolecular Crystallographic Information File (mmCIF) files with standard GZIP compression. It uses ∼60% less space than existing compression algorithms specific to macromolecular structures. PDC optionally performs lossy compression with minimal sacrifice of precision, which allows reduction of file sizes by another 79%. Conversion between PDC, mmCIF and PDB formats is typically achieved within 0.02 s. The compactness and fast reading/writing speed of PDC make it valuable for storage and analysis of large quantity of tertiary structural data. Database URL https://github.com/kad-ecoli/pdc.