Hello everyone, I am trying to refine a protein-ligand complex structure.
The ligand is a small molecule and at one end has Sulfur that has three branches of O, NH and CH3. Sulfur is attached to oxygen by a double bond (S=O). After fitting the ligand, I did refinement using Refmac5 with default settings. But after the refinement the S=O gets converted to S-OH. Please let me know how can I retain the S=O during refinement. Thanks, Shipra ######################################################################## 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/