Dear All,

I just did a water picking using the following parameter file. However the MolProbity analysis demonstarted that the clash of some added water with the protein atom can be as high as 0.9 A.

Will you please tell me how to modify the following parameter file so that all the water with clash higher than 0.4 A will be not selected?

In addition, do you think "primary_map_cutoff = 3.0" is practical? I think in somw situation this value can be as low as lower than 1.0.

I am looking forward to getting a reply from you.

Cheers,

Dialing

refinement {
ordered_solvent {
    low_resolution = 3.0
    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
    }
}
}