Web service for all-atom contact, conformation, & geometry analysis of x-ray or NMR models, with automated correction of Asn/Gln/His flips. As a structure user, you can easily evaluate reliability of the parts you care about.
Our research primarily focuses on development of validation techniques to aid in the creation of higher quality 3D biological macromolecular structures. Our work is applicable to proteins and nucleic acid structures determined using a variety of structural determination techniques, including X-Ray crystallography, NMR, and cryo-EM. Some highlights: All-atom contacts; structure validation & improvement; protein backbone motions; protein sidechain rotamers; RNA backbone rotamers.
Our lab software focuses on 3D visualization and structural validation of macromolecular structures. Most current RLab software is distributed with as part of the PHENIX software suite or available in MolProbity. For those interested in using our software as part of a bulk run, please contact us for assistance.
Software source-code, Datasets, and libraries as they evolve are now distributed on GitHub, see RLabDuke on GitHub
We have developed a new Top2018 dataset which supersedes our older Top8000 dataset and Top500 datasets. These datasets provide a curated list of high quality structures. The Top2018 additionally provides only high-quality residues, supported by experimental data. See more at Top2018.
We worked with the Duke libraries to create an exhibit about the history of macromolecular crystallography, see the digital version here. Visit Jane's WikiMedia Commons page for macromolecular & other images. View the on-line HTML version (or download PDFs) of the annotated Anatomy and Taxonomy of Protein Structure. Try a small selection of other 2D images.