[phenixbb] [EXTERNAL] 3Fe4S clusters in real-space refinement

[Edward Berry]

Have you seen:
Iron–sulfur clusters have no right angles
Nigel W. Moriarty and Paul D. Adams, Acta Cryst. (2019). D75, 16–20
<http://journals.iucr.org/d/issues/2019/01/00/rr5165/index.html>

The Phenix F3S library worked well for our Complex II structures a few years back. And those structures definitely confirm that the angles are not 90* for F3S. (FES Fe2S2 has close to right angles, I think)
You have to be sure that the atoms are arranged in the same way as in the model or the restraints will try to invert your cluster;, and that the Cys ligands connect to the right irons.
Ed

Rhys Grinter wrote on 4/18/2022 12:24 AM:
> Hi PHENIX BB,
> 
> I'm currently refining a structure with 3Fe4S clusters into some high resolution cryoEM maps (1.57 Ang). However, refinement messes up the Fe4S cluster, by moving the existing Fe and S atoms into the wrong positions in the density.
> 
> Is anyone aware of this issue and/or knows of a simple way to prevent this from happening?
> 
> Cheers,
> 
> Rhys
> 
> -- 
> Dr Rhys Grinter
> Lab Head
> Molecular Physiology of Microbial Pathogens (MP2) Lab
> Monash University
> +61 (0)3 9902 9213
> +61 (0)403 896 767
> 
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