Single Atom Molecular Replacement

Single Atom Molecular Replacement (SAMR) with Phaser combines the MR and SAD phasing modes to solve high resolution structures. Firstly, single atoms are used for MR in the MR_AUTO mode. Then log-likelihood gradient completion is performed with EP_AUTO. The anomalous differences are not used in this step, only the mean structure factors. These two functionalities are wrapped in the MR_ATOM mode of phaser.

SAMR is called from the phaser executable with the MR_ATOM mode

MODE MR_ATOM

SAMR is called from the python interface with the runMR_ATOM function

 ResultEP r = runMR_ATOM(i=InputMR_ATOM)