[sharp-discuss] Refining rigid group of heavy atoms

[b229857]

Sharp users,

I am trying to phase Fe-MAD data collected on an FeS cluster at low resolution 
(~3.5A). I have some poor phases from treating the clusters as single 
'super-atoms' (ie a single Fe atom at the centre of the cluster position with 
large b-factors and occupancies that become greater than 1), from which I can 
roughly deduce the positions of individual Fe and S atoms by docking an FeS 
cluster (from an unrelated previously solved structure) into the density. I 
now want to refine the positions of the cluster to get better phases but when 
I do so the geometry of the cluster becomes totally ruined! Is it possible to 
refine the atoms of the FeS cluster as a rigid group in Sharp?

Allister Crow