Thanks, Pavel,

that seems to have fixed it.

Cheers,

Jan

On Mon, Mar 7, 2016 at 10:17 AM, Pavel Afonine <[email protected]> wrote:

Hi Jan,

I can only guess without seeing the error message. I think ending "or" in both selection strings are the troublemakers.

Does this work:

refinement {
  refine {
    occupancies {
      constrained_group {
        selection = chain A and resseq 62 and altloc A or \
                    chain B and resseq 62 and altloc A
        selection = chain A and resseq 62 and altloc B or \
                    chain B and resseq 62 and altloc B
      }
    }
  }
}

?

Pavel

On 3/7/16 10:02, Jan Abendroth wrote:

Hi all,

I have a case where a residue is in two alternative conformations for chain A and chain B. This residue (Arg 62) happens to be close to its NCS mate, such that only conformations A for both chains or only conformations B can take place at the same time.

I tried to follow guidance from the CNG newsletter 2015/07 and set up the constrained groups as shown below. However, the refinement crashes with an AtomSelectionError.

Any ideas what I could have done differently?

Cheers,

Jan

refinement {

 refine {

 occupancies {

 constrained_group {

 selection = chain A and resseq 62 and altloc A or \

             chain B and resseq 62 and altloc A or

 selection = chain A and resseq 62 and altloc B or \

             chain B and resseq 62 and altloc B or

 }

 }

 }

}

--

Jan Abendroth
Emerald Biostructures
Seattle / Bainbridge Island, WA, USA
home: Jan.Abendroth_at_gmail.com
work: JAbendroth_at_embios.com
http://www.emeraldbiostructures.com

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--

Jan Abendroth
Emerald Biostructures
Seattle / Bainbridge Island, WA, USA
home: Jan.Abendroth_at_gmail.com
work: JAbendroth_at_embios.com
http://www.emeraldbiostructures.com