Keep it together: restraints in crystallographic refinement of macromolecule-ligand complexes.
A short introduction is provided to the concept of restraints in macromolecular crystallographic refinement. A typical ligand restraint-generation process is then described, covering types of input, the methodology and the mechanics behind the software in general terms, how this has evolved over recent years and what to look for in the output. Finally, the currently available restraint-generation software is compared, concluding with some thoughts for the future.
Randall Division of Cell and Molecular Biophysics, King's College London, London SE1 1UL, England.
Roberto A
RA
Steiner
Northern Institute for Cancer Research, Paul O'Gorman Building, Medical School, Newcastle University, Framlington Place, Newcastle-upon-Tyne NE2 4HH, England.
Julie A
JA
Tucker
D000818:Animals; D018360:Crystallography, X-Ray / Q000379:methods; D030562:Databases, Protein; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D011485:Protein Binding; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism; D012984:Software
D008024:Ligands; D011506:Proteins
ligand complexes; macromolecular crystallography; refinement; restraint sets; standard deviation