RECONSTRUCTION OF SYMMETRY-RELATED MOLECULES FROM PROTEIN DATA-BANK (PDB) FILES

Many natural proteins are active as multimers. Crystallographic protei n databases, however, generally store only part of the native multimer , the asymmetric unit, along with symmetry information. As a result of inaccuracies in the data, it is not always possible to reconstruct th e native multimer. Here, a set of methods is presented that are design ed to cope with inconsistencies in symmetry information. Applications include the validation of Protein Data Bank entries and the automatic generation of symmetry contacts for inspection and analysis.