Dear CCP4 users, I am working towards solving a protein-ligand complex structure. The ligand is 5.2 kDa (495 atoms) and made of 3 distinctive repetitive monomers. I have a PDB model for the ligand and also as smiles and mol2 format. I tried generating restraint files for this ligand using Jligand, ProDRG, AceDRG, Elbow (Phenix), and Gradeserver (Global phasing), but all failed to generate the restraints. Perhaps it's too big of a molecule to handle for restraint generation using these softwares. I checked the archived messages on CCP4BB but could not find something helpful.
Could you advise me on how to prepare the restraints for such ligand to proceed with the refinement? I will happily provide more information if I am missing something here. Kind regards, Deepak ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
