[phenixbb] is phenix trying to polymerize b-octyl glucoside?
pafonine at lbl.gov
Fri Aug 9 11:33:23 PDT 2013
this should work in next nightly build.
On 8/8/13 8:42 PM, Edward A. Berry wrote:
> I'm refining a model with some molecules of the detergent b-octyl
> glucoside (BOG).
> I got BOG.cif from a recent ccp4 library, so not sure if this is a
> suggestion for phenix or ccp4, but:
> If two BOG molecules are consecutive in the pdb file, phenix stops in
> setup because it can't find atom HO1 to delete. Even if I had H's in
> my model there would be no HO1 because O1 is in glycosidic linkage
> with the octyl chain. I'm guessing phenix somehow realizes there is a
> sugar and when two are consecutive it autogenerates a link to make a
> glycosidic bond between them - not appropriate in the case of BOG.
> easy work around is to intersperse with non-sugar molecules, but if
> there is a better way, I'll take it.
> RuntimeError: delete_atom_in_place: unknown atom_id: HO1
> apply_mod failure:
> pdbres="BOG R 18 " segid="R "
> comp id: BOG
> mod id: DEL-O1
> Version: dev
> Release tag: 1420
> Platform: intel-linux-2.6-x86_64 linux
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