In the example below I
see residue #30 has two conformations, A and B, and they are
automatically constrained-refined in phenix.refine and their
sum adds up to 1 (0.52+0.48).
Same for residue #451.
Although I see that occupancy of "AGLU A 30 " = occupancy of
"AALA A 451 ", it is not guaranteed in refinement, since
otherwise that would be a double-constrained refinement:
constraint #1: occupancy(AGLU A 30) + occupancy(BGLU A 30)=1
constraint #2: occupancy(AGLU A 30) = occupancy(AALA A 451)
which is not currently available.
Wait, now I'm confused too - isn't this the entire point of
the constrained_group setting? For example, the parameters
below:
refinement.refine.occupancies.constrained_group {
selection = "chain A and resseq 30"
selection = "chain A and resseq 451"
}
If both selections have alternate conformers A and B, and the
occupancies for A and B are both 0.5, what would phenix.refine
do?
-Nat