Hello,
My problem: I have poorly phased 3.5A data which suggests 6 molecules per ASU, and using MolRep with the experimental phases ("search for model in the map") I have good solutions 3 of them. There is a lot of empty electron density which needs to be filled with more copies of the molecule. I have looked for NCS operators as I know this will improve the map and help with model fitting (the Self Rot function
suggests I have at least 2-fold symmetry), but no luck yet. My current focus is on using the 3-molecule partial solution as a starting point, but since I'm not getting anywhere fast, I though I'd post to the bulletin board.
Can someone please either point me to a MolRep script that allows me to fix the known solutions, use the experimental phases, and search for (3?) more copies of the model, or tell if there is something wrong with the following Phaser scripts below (....is it necessary to apply an operator to the MolRep solution before reading into Phaser?).
Thanks!
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phaser << eof
MODE MR_FRF
HKLIN overall_best_denmod_map_coeffs.mtz
LABIN F = FP SIGF = SIGFP
ENSEMBLE trimer PDBFILE trimer.pdb IDENTITY 0.25
ENSEMBLE monomer PDBFILE monomer.pdb IDENTITY 0.25
COMPOSITION PROTEIN SEQUENCE trimer.seq NUM 1
COMPOSITION PROTEIN SEQUENCE monomer.seq NUM 3
SOLU 6DIM ENSE trimer EULER 0 0 0 FRAC 0 0 0
SEARCH ENSEMBLE monomer NUM 1
ROOT AUTO_monomer
eof
#####
phaser << eof
MODE MR_FTF
HKLIN overall_best_denmod_map_coeffs.mtz
LABIN F = FP SIGF = SIGFP
ENSEMBLE trimer PDBFILE trimer.pdb IDENTITY 0.25
ENSEMBLE monomer PDBFILE monomer.pdb IDENTITY 0.25
COMPOSITION PROTEIN SEQUENCE trimer.seq NUM 1
COMPOSITION PROTEIN SEQUENCE monomer.seq NUM 3
@AUTO_monomer.rlist
ROOT AUTO_monomer2
eof
#####