Hi all, I was hoping to receive some guidance on the following subject.
I'm refining a structure using REFMAC that shows all the symptoms of
radiation damage. Namely partially broken disulphide bonds and
decarboxylated Asp/Glu residues. I have an idea of how to handle the
partially broken disulphides. I was wondering how people model
decarboxylated Asp/Glu residues. Do you adjust the occupancy of the
carboxylic acid moiety until the negative Fo-Fc density goes away, or
do you losen the side-chain B factor restraint in REFMAC to something
higher, like 30 A^2. I don't know which is more appropriate.
Thanks.
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