Substructure determination in isomorphous replacement and anomalous diffraction experiments.
The determination of the substructure of heavy atoms or anomalous scatterers is a central step in experimental-phasing procedures. We give an overview of commonly used methods for substructure determination, including estimation of substructure structure factors, Patterson methods, direct methods, dual-space recycling procedures, and methods for substructure refinement and completion. This chapter also includes an annotated list of available program packages.
Grosse-Kunstleve
Ralf W
RW
Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.
Schneider
Thomas R
TR
D000465:Algorithms; D018360:Crystallography, X-Ray / Q000379:methods*