The HySS (Hybrid Substructure Search) submodule of the Phenix package is a highly-automated procedure for the location of anomalous scatterers in macromolecular structures. HySS starts with the automatic detection of the reflection file format and analyses all available datasets in a given reflection file to decide which of these is best suited for solving the structure. The search parameters are automatically adjusted based on the available data and the number of expected sites given by the user. The search method is a systematic multi-trial procedure employing
- direct-space Patterson interpretation followed by
- reciprocal-space Patterson interpretation followed by
- dual-space direct methods followed by
- automatic comparison of the solutions and
- automatic termination detection.
The end result is a consensus model which is exported in a variety of file formats suitable for frequently used phasing and density modification packages.
Links:
The core search procedure is applicable to both anomalous diffraction and isomorphous replacement problems. However, currently the command line interface is limited to work with anomalous diffraction data or externally preprocessed difference data.
References:
- Grosse-Kunstleve RW, Adams PD:
Substructure search procedures for macromolecular structures
Acta Cryst. 2003, D59, 1966-1973.
Electronic reprint- Adams PD, Grosse-Kunstleve RW, Hung L-W, Ioerger TR, McCoy AJ, Moriarty NW, Read RJ, Sacchettini JC, Sauter NK, Terwilliger, TC:
PHENIX: building new software for automated crystallographic structure determination
Acta Cryst. 2002, D58, 1948-1954.
Electronic reprint
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