[buster-discuss] Refinement of two ligands at same location with autoBUSTER

ludovic pecqueur ludovic.pecqueur at college-de-france.fr
Fri Apr 21 10:52:38 CEST 2017

Hi all,

I went through the archive list but did not find a related topic (Hope I haven’t missed it).

We have a structure a 2.2 A resolution with possibly two ligands at the same location (one reacted, one unreacted). Of course, these two ligands do not have exactly the same atoms and have a dedicated cif definition file and therefore do not have the same residue name.

I tried to put the occupancy to 0.5 for both residues but buster complains because there are overlapping residues.
Then I tried to put the second ligand with same chain ID and residue number with an alternate conformation but buster complains as well with "PdbChk_DuplicateChainRes"

What would be the best way to handle this scenario.

Thank you for your help.


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