[phenixbb] A few questions
pafonine at lbl.gov
Wed Feb 6 09:25:25 PST 2008
> In that case, then the occ of alt conf's tends to refine to greater than 1:
> ATOM 523 SE AMSE A 32 23.654 11.792 6.216 0.56 14.04 Se
> ATOM 530 SE BMSE A 32 23.570 12.284 6.796 0.46 13.91 Se
This should never happen and now I'm confused myself. To find out what
is wrong, I need to reproduce it on my computer. Is it possible that you
send me the data and model along with the exact command you used; I
promise to keep it confidential. In this case I could have a closer look
and tell exactly what's happening.
> And, if I use "group_occupancy" plus H's, then all the residues refined to an occ of 0.99!
> ATOM 30 N ILE A 3 29.050 25.113 4.183 0.99 8.48 N
This is not surprising. As I wrote in my previous email in group
occupancy refinement you refine one occupancy per group of atoms and
this occupancy is not constrained, so it can refine to any value that
the data suggests.
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