[buster-discuss] Redundant ligand restraints incorporated into BUSTER_model.cif

[Wei-Chun Kao]

Hello BUSTER developers,

I found an issue when I used wwPDB validation service to validate BUSTER_model.cif. It identified duplicate data block SUC (ligand sucrose). One SUC restraints are with the grade2 version is 1.1.0a7 whereas the other SUC restraints is marked with grade2 version 1.1.0. I suppose, it is because I ran grade2 to calculate the restraints for SUC and I used the -l option to incorporate it for BUSTER refine. It is likely that BUSTER refine wrote both the SUC restraint block from its default restraints library (v 1.1.0a7) as well as the restraints I calculated separately (v 1.1.0). 

I am not sure if it is appropriate to just remove the redundant restraints block for wwPDB validation, but it apparently bypassed this issue. Perhaps this is something can be fixed? 

Best regards,

Wei-Chun

—

Dr. rer. nat. Wei-Chun Kao
wei-chun.kao at biochemie.uni-freiburg.de
TEL: +49-761-203-5277 <tel:%2B49-761-203-5277>
orcid.org/0000-0001-8687-6334						

Institute for Biochemistry and Molecular Biology
AG Carola Hunte
Albert-Ludwigs-Universitaet Freiburg
Stefan-Meier-Str. 17
D-79104 Freiburg im Breisgau
Germany

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