[phenixbb] omit map

[Pavel Afonine]

Hi Mary,

there was almost exactly the same question on phenixbb a couple of days ago.

Try doing it differently and see what happens:

step 1:
remove ligand from PDB file

phenix.pdbtools model.pdb remove="chain X  and resseq 123"

or set its occupancy to 0 (which is not 100% equivalent but close):

phenix.pdbtools model.pdb occupancy.set=0 selection="chain X  and resseq 
123"

step 2:
run SA refinement using phenix.refine:

phenix.refine model.pdb data.mtz model_no_ligand.pdb 
simulated_annealing=true

step 3: load a map created by above run into Coot: how different it is 
from the map that you get from phenix.autobuild run?

Pavel.

PS1.:
I will add a test that will assert that both ways (the above one and 
using phenix.autobuild) give similar results.

PS2.:
You probably meant mFo-DFc map or 2mFo-DFc (and not 2Fo)?


On 6/3/11 7:21 AM, Desi Mail wrote:
> Hi everybody,
>
> I would like to calculate the omit map around the ligand.  I followed 
> the documentation
> http://www.phenix-online.org/documentation/autobuild.htm#anch159
>
> But the 2Fo density around the ligand is very poor.
>
> Any help is appreciated.
>
> Thanks
> Mary
>
>
>           Make a SA-omit map around atoms in target.pdb
>
> phenix.autobuild data=data.mtz model=coords.pdb omit_box_pdb=target.pdb   composite_omit_type=sa_omit
> Coefficients for the output omit map will be in the file 
> resolve_composite_map.mtz in the subdirectory OMIT/ . An additional 
> map coefficients file omit_region.mtz will show you the region that 
> has been omitted. (Note: be sure to use the weights in both 
> resolve_composite_map.mtz and omit_region.mtz).
>
>
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