[phenixbb] Simulated annealing composite omit map conversion

Pavel Afonine pafonine at lbl.gov
Sun Oct 9 01:02:49 PDT 2011


>> Thats simple enough... Do I have any control over grid  ( make a tighter
>> looking mesh for publication)
> grid_resolution_factor will set this - 0.33 is the default.  The
> spacing between grid points is this number times d_min.  I wouldn't
> recommend going much lower than 0.25, otherwise it risks misleading
> the reader into thinking that the map is more precise than is actually
> the case.

gridding of 0.33 or 0.25 or else - it's all about making an impression 
to an untrained eye. If you want to convey the result more or less 
quantitatively, put together a table, which lists all atoms in the 
ligand in question along with map CC, 2mFo-DFc value and mFo-DFc value 
(calculated per atom); and indicate how these maps were calculated 
(regular, OMIT, kick etc). Sure it will look less sexy than a picture, 
but that's for you to choose.


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