Re: [phenixbb] Constrained groups for occupancy refinment

Hi Jan, great, thanks for letting us know! Pavel On 3/7/16 10:56, Jan Abendroth wrote:

Thanks, Pavel, that seems to have fixed it.

Cheers, Jan

On Mon, Mar 7, 2016 at 10:17 AM, Pavel Afonine mailto:[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 http://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 http://Jan.Abendroth_at_gmail.com work: JAbendroth_at_embios.com http://www.emeraldbiostructures.com