[phenixbb] Generating electron density from protein coordinate (PDB)
pafonine at lbl.gov
Thu Mar 19 07:14:42 PDT 2020
> Although phenix in general is used to convert electron density into
> protein coordinates (PDB), I am interested in retrieving electron
> density of an optimized PDB, hopefully at a resolution of ~1-2A.
> Since there could be manipulation of the coordinate file upstream,
> some crystal structure information could be lost.
> I notice that phenix generates structure factor from coordinates
> (assuming P1 symmetry) by phenix.fmodel. However, the conversion from
> structure factor to electron density requires a normalization constant
> (sum of atomic form factors). I am still trying to identify the
> correct function to use to output a non-binary output format.
> phenix.maps might work but I am unsure about the map_type.
you can use phenix.fmodel to generate a Fourier image of model electron
density distribution at specified resolution just like this (typing from
memory, check syntax)
phenix.fmodel model.pdb high_res=2.3
This will generate the exact map, then Fourier transform it and retain
and output Fourier map coefficients up to specified (high_res)
resolution. You can also cut it at low-res end: using low_res keyword.
You can convert the output of the above command into real map using
Also, you can calculate exact density distribution using
These are a few pointers for you to play with and see if you get what
you want.. Let us know if you have any questions or need help.
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