Re: [phenixbb] occupancy refinement

On Čet, studeni 25, 2010 20:08, Nathaniel Echols wrote:

On Thu, Nov 25, 2010 at 10:26 AM, Pavel Afonine wrote:

...

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?

I tried: refinement.refine.occupancies.constrained_group { selection = "(chain A and resseq 30) or (chain A and resseq 451)" } and got the same occupancy for both altLoc identifiers, i.e. occupancy(AGLU A 30) = occupancy(BGLU A 30) = occupancy(AALA A 451) = occupancy(BALA A 451) and that is not what I wanted to get. Was I doing something wrong? Regards, Dalibor -- Dalibor Milic Laboratory of General and Inorganic Chemistry Department of Chemistry Faculty of Science University of Zagreb Horvatovac 102a HR-10000 Zagreb Croatia phone: +385 1 460 6377 fax: +385 1 460 6341 e-mail: [email protected]