Re: [phenixbb] table 1 no CC values, selenomethionine occupancy refinement

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