[buster-discuss] Anisotropic ADP only for selected atoms

[Gerard Bricogne]

Dear Giacomo,

     Thank you for your enquiry. 

     At the moment we do not have such a selection mechanism, but let me
suggest another approach. If your data were collected with a typical
wavelength of about 1.0 Angstroem, Cadmium has an f" slightly above 2
electrons, so you should be able to see them in an anomlous difference
Fourier map. You could then use SHARP, with phases from your model given as
external phase information, to refine ADPs for these "heavy atoms. Finally,
you could then add these ADPS to the same Cd atoms in the PDB file of your
model.

     Just a thought, with possibly a number of devils hiding in the details
but with perhaps a chance of success.

     What is the resolution of your data? Where do you do your data
collection?


     With best wishes,

          Gerard.

--
On Thu, Oct 26, 2023 at 05:28:39PM +0000, Giacomo  CARLONI wrote:
> Dear Buster users,
> 
> I was wondering if there is a way to specify a subset of atoms to be refined with anisotropic ADP, while keeping the rest isotropic (1 TLS per chain).
> 
> I have a dataset at 2.0 A resolution with more than 30 Cadmium ions coming from the crystallization condition. The majority of them is not at full occupancy and often the best I can do is placing random waters nearby.  I would like to test if I can improve the situation by treating the metal ions anisotropically.
> 
> Thanks for your help,
> 
> Giacomo

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