Print

---

Well - there will be a ripple, but is it there in the difference map as 
well? that is meantto be less affected.

 REFMAC5 claims to be able to refine some atoms anisotropically  and 
that would be a good place to start

Maybe you will need to read the documentation!  There is some way of 
requesting the option..
The PDB doesinclude structures with some anisotropic/ some isotropic B 
values., usually waters
Eleanor


Klemens Wild wrote:
> Dear friends of the Fourier transform,
>
> I am refining a structure with 2 adjacent Hg atoms bound to cysteines 
> of different monomers in the crystal contacts, which means I need to 
> refine them as well. While the structure nicely refines (2.2 A data), 
> I do not get rid of negative density ripple layers next to them (-10 
> sigmas). My question: is this likely due to anistropy of the soft 
> mercury atoms (anisotropic  B refinement decreases the ripples) or is 
> this likely a summation truncation effect prominent for heavy atoms? 
> Can I just anistropically refine the mercuries while I keep the rest 
> isotropic? Never saw this in a PDB. Suggestions are very welcome.
>
> Greetings
>
> Klemens Wild
>
>