[phenixbb] loosening constraints on water addition
Crystal VanderZanden
Crystal.Vanderzanden at colostate.edu
Thu Dec 15 09:11:30 PST 2011
I'm trying to adjust the parameters on the water picking to allow for
more waters to be found. I tried creating a solvent.params file with
the code below, then I increased and decreased the primary map cutoff.
When I ran the water picking command with the solvent.params file, it
actually decreased the number of waters found, both at the high and
low primary map cutoff. Does anyone know what I can do to relax the
water finding criteria so more waters will be found?
Thanks,
Crystal
refinement {
ordered_solvent {
low_resolution = 2.8
b_iso_min = 1.0
b_iso_max = 50.0
b_iso = 25.0
primary_map_type = mFobs-DFmodel
primary_map_cutoff = 3.0
secondary_map_and_map_cc_filter
{
cc_map_2_type = 2mFobs-DFmodel
}
}
peak_search {
map_next_to_model {
min_model_peak_dist = 1.8
max_model_peak_dist = 6.0
min_peak_peak_dist = 1.8
}
}
}
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