Open AccessCrystallographic refinement of ligand complexes
Author(s) -
Kleywegt Gerard J.
Publication year - 2007
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s0907444906022657
Subject(s) - computer science , process (computing) , ligand (biochemistry) , order (exchange) , server , theoretical computer science , chemistry , programming language , world wide web , business , biochemistry , receptor , finance
Model building and refinement of complexes between biomacromolecules and small molecules requires sensible starting coordinates as well as the specification of restraint sets for all but the most common non‐macromolecular entities. Here, it is described why this is necessary, how it can be accomplished and what pitfalls need to be avoided in order to produce chemically plausible models of the low‐molecular‐weight entities. A number of programs, servers, databases and other resources that can be of assistance in the process are also discussed.