[phenixbb] calculating map from pdb
pafonine at lbl.gov
Thu Jan 29 07:48:10 PST 2015
> I was wondering how to quickly back-compute an electron density map
> from a PDB using phenix from the command line. I'm assuming it's not
> hard, but I can't find documentation that would lead me to it.
first you get your PDB file:
phenix.fetch_pdb 1akg --mtz
then compute 2mFo-DFc and residual mFo-DFc maps:
phenix.maps 1akg.pdb 1akg.mtz
If you want model calculated map
phenix.fmodel 1akg.pdb high_resolution=1
this will give your Fourier map of 1A resolution.
We don't have a user-exposed tool to calculate exact electron density
map from a PDB file.
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