Dear all, thank you so much for all your suggestions.
Unfortunately, nothing helped. Whatever 3-letter code I choose Refmac is complaining that there is a clash with an already existing ligand (even DRG, LIG, numbers) and AceDRG in CCP4i2 insists on 3 letters. I am not quite sure how to bypass this issue as I think Refmac is also insisting on 3-letters for ligands (???) I have not tried Grade yet. Any advise much appreciated. Best wishes, Stefanie Dr. Stefanie Freitag-Pohl (she/her) Durham University Department of Chemistry South Road, Durham DH1 3LE United Kingdom 0191 334 2596 stefanie.freitag-p...@durham.ac.uk<mailto:stefanie.freitag-p...@durham.ac.uk> ________________________________ From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> on behalf of FREITAG-POHL, STEFANIE <stefanie.freitag-p...@durham.ac.uk> Sent: 25 April 2024 13:01 To: CCP4BB@JISCMAIL.AC.UK <CCP4BB@JISCMAIL.AC.UK> Subject: [ccp4bb] add ligand with AceDRG [EXTERNAL EMAIL] Hi all, I have trouble adding a ligand with AceDRG in CCP4i2 into my refinement: I put in a smilesstring and the ligand is written ok, but since I can only chose already 'taken' 3-letter-codes the refinement always crashes as there is a clash with existing library entries. Is there any way around this? How do I add a novel ligand? Thanks so much for your help. Best wishes, Stefanie Dr. Stefanie Freitag-Pohl (she/her) Durham University Department of Chemistry South Road, Durham DH1 3LE United Kingdom 0191 334 2596 stefanie.freitag-p...@durham.ac.uk<mailto:stefanie.freitag-p...@durham.ac.uk> ________________________________ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ######################################################################## 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/
