Updated Search for Alternative Unit Cells
Herbert J Bernstein, Lawrence C Andrews
TL;DR
This paper updates a tool for finding similar crystal unit cells, expanding its database to over 625,000 entries for both small molecules and macromolecules.
Contribution
The paper presents an updated and expanded database of crystallographic unit cells for improved search capabilities.
Findings
The database now includes 191,000 macromolecular and 434,000 small molecule unit cells.
The updated tool handles complex boundary cases effectively.
The database will be updated semi-annually for ongoing improvements.
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.
Peer Reviews
No public reviews on file for this paper yet. If you reviewed it on a platform where reviews are public (OpenReview, ICLR, NeurIPS, ICML), you can paste yours below so the community can read it here.
Videos
No videos yet. Explain this paper in a talk, walkthrough, or lecture? Add one.
Taxonomy
TopicsEnzyme Structure and Function · 14-3-3 protein interactions · Protein Structure and Dynamics