Updated Search for Alternative Unit Cells
Year: 2025
Type: conference-abstract
Abstract: Since 2014 SAUC1 has provided a search engine to find crystallographic unit cells similar to a given probe cell. The data for the version available on the LRL_WEB, Lattice Representation Library Tool Web Page2, has been updated to report on 191,000 Protein Data Bank macromolecular unit cells and 434,000 small molecule unit cells from the Crystallography Open Database for a searchable database of over 625,000 small molecule and macromolecular unit cells. The update was done in February 2025. The search copes well with complex boundary cases and will be updated approximately semi-annually. A sample of a search for the cells in the vicinity of the chymotrypsinogen cell from PDB entry 7KTY3 is attached.
Source: Structural Dynamics
DOI: 10.1063/4.0000890
Authors: Herbert J Bernstein, Lawrence C Andrews
Institutions: Fresh Pond Research Institute, Ronin Institute
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,200
OpenAlex ID: W7101387754