Hi Lei,
Not sure if you already tried this but will it possible to use the ideal sdf file to make the restraint file using elbow
Abhi
From: Lei Chen
Date: Friday, January 16, 2026 at 6:33 AM
To: [email protected]
Subject: [External] [phenixbb] Obtaining standard cif restrain file for ligand in PDB
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Dear all,
I am building a model of a digitonin molecule into the density map.
Several released PDB entries contain digitonin (ligand code: AJP).
However, I could not find the corresponding mmCIF restraint file
(AJP.cif) for refinement. I generated one using phenix.elbow, but it
failed PDB validation, likely because the generated parameters differ
from the standard reference.
Could you please advise on where I can obtain the standard restraint
file for AJP? I have checked the RCSB PDB website, but it appears to
provide coordinate files rather than refinement restraints.
Thank you for your help.
Best regards,
Lei
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