[phenixbb] table 1 no CC values, selenomethionine occupancy refinement
Pavel Afonine
pafonine at lbl.gov
Thu Apr 4 19:39:09 PDT 2013
Hi Georg,
> 2. I see some negative density around the seleniums in my
> selenomethionine labeled protein. I guess this is due to radiation
> damage. Is the accepted standard to do occupancy refinement for just
> the sidechain, or just parts of the sidechain, the whole residue or
> just leave it like it is.
if there is a chance that seleniums in MSE are partially occupied then
refining their occupancy is a good idea. This would do it
refinement.refine.occupancies {
individual = element SE
}
Make sure "occupancies" included into refinement strategy (it's on by
default).
Pavel
More information about the phenixbb
mailing list