Avoidable errors in deposited macromolecular structures: an impediment to efficient data mining.

ABSTRACT: Whereas the vast majority of the more than 85 000 crystal structures of macromolecules currently deposited in the Protein Data Bank are of high quality, some suffer from a variety of imperfections. Although this fact has been pointed out in the past, it is still worth periodic updates so that the metadata obtained by global analysis of the available crystal structures, as well as the utilization of the individual structures for tasks such as drug design, should be based on only the most reliable data. Here, selected abnormal deposited structures have been analysed based on the Bayesian reasoning that the correctness of a model must be judged against both the primary evidence as well as prior knowledge. These structures, as well as information gained from the corresponding publications (if

SUBMITTER: Dauter Z 

PROVIDER: S-EPMC4086436 | biostudies-literature | 2014 May

REPOSITORIES: biostudies-literature