[phenixbb] Update: Check for radiation-induced reduction of a disulfide bond - PS

Pavel Afonine pafonine at lbl.gov
Mon Feb 15 00:46:24 PST 2016


If atom is misplaced normally you would see both: positive and negative 
residual density in close proximity to each other.

If you only see negative density at SG centers this may mean the site is 
partially occupied.


> Sorry, my previous email was incomplete. My structure has negative 
> density in the center of some disulfides (the magnitude of this effect 
> vary between different monomers in the ASU). I'd like to refine the 
> structure in an "artificial reduced form", where cysteines involved in 
> disulfides are treated in reduced form, but repulsions originating 
> from neighboring sulfur atoms are turned-off, to monitor distances (I 
> expect that SG atoms remain close to 2 A), guided only by data. Thank you,

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