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!
#####
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
#####
