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

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