Dear All, The Ligand -> FLEV_this_residue option doesn't seem to work - I get an error message:
No set_atom_type() for this build/compiler WARNING:: failure to construct rdkit molecule However, using Extensions -> Lidia -> view in LIDIA does work, provided the 3-character residue code is unique, i.e., it does not exist in the CCP4 library. If I have created and loaded a CIF dictionary with the a code that already existis in the CCP4 library, this works fine for real space refinement but not here, because LIDIA appears to pick the CCP4 dictionary and then there is an atom name mismatch. For protein-ligand complexes, DRG or INH are cases in point. Is there a way to tell LIDIA to use the loaded CIF dictionary instead of the CCP4 one? Best regards, Pedro -- Industry and Medicine Applied Crystallography Macromolecular Crystallography Unit ___________________________________ Phones : (351-21) 446-9100 Ext. 1669 (351-21) 446-9669 (direct) Fax : (351-21) 441-1277 or 443-3644 email : mat...@itqb.unl.pt http://www.itqb.unl.pt/research/biological-chemistry/industry-and-medicine-applied-crystallography http://www.itqb.unl.pt/labs/macromolecular-crystallography-unit Mailing address : Instituto de Tecnologia Quimica e Biologica António Xavier Universidade Nova de Lisboa Av. da República 2780-157 Oeiras PORTUGAL ITQB NOVA, a great choice for your PhD https://youtu.be/de6j-aaTWNQ Master Programme in Biochemistry for Health https://youtu.be/UKstDCFjYI8 ######################################################################## To unsubscribe from the COOT list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=COOT&A=1