A data set of alternately located segments in protein crystal structures

Protein Data Bank (PDB) files list the relative spatial location of every atom in a protein structure as the final output of the process of fitting and refining to experimentally determined electron density measurements. Where experimental evidence exists for multiple conformations all alternate locations of the atoms are listed. Programs reading the information in PDB files commonly ignore these alternate conformations. This has led to underappreciation of their prevalence, under characterisation of their features and limited the accessibility to this high-resolution data representing structural ensembles. We have trawled PDB files to extract structural features of residues with alternately located atoms. The output includes the distance between alternate conformations and identifies the location of these segments within the protein chain and in proximity of all other atoms within a defined radius. As structural biology transitions from a static to dynamic description of the proteome this dataset should be of use in efforts to predict multiple structures from a single sequence and support studies investigating protein flexibility and the association with protein function.