When SIR-MIR, SAD-MAD or SIRAS/MIRAS data are available, the first step of the phasing procedure aims at locating the substructure of the heavy or the anomalously scattering atoms, respectively. The experimental isomorphous data are used to derive, via probabilistic methods, the most probable values of the normalized structure factor moduli of the heavy or anomalously scattering structure: this is then identified via Patterson techniques. The second step of the phasing procedure is entrusted to Il Milione, in which, by a probabilistic approach using the substructure parameters as prior information, the full structure is recovered.
Substructure Determination Directives |
No graphic interface is available in Sir2014 to determine the substructure while it is implemented in Il Milione. The list of directives for %data in case of proteins are available here
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