Single Atom Molecular Replacement
Single Atom Molecular Replacement (MODE MR_ATOM) 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)
The first part of the algorithm is to find the heaviest atoms by MR. Enter a standard MR_AUTO script with the number of search atoms set to the number of atoms of your heaviest atom type.
MODE MR_ATOM HKLIN tryparedoxin_peak_withfc.mtz LABIN F(+)=F_peak(+) SIGF(+)=SIGF_peak(+) F(-)=F_peak(-) SIGF(-)=SIGF_peak(-) WAVELENGTH 0.98 ENSEMBLE atom ATOM SE SEARCH ENSEMBLE atom NUM 10 COMPOSITION PROTEIN SEQ tryparedoxin.seq NUMBER 1 LLGC COMPLETE ON LLGC ELEMENT N