Re: [ccp4bb] S=O converted to S-OH during refinement

*From:* CCP4 bulletin board on behalf of Shipra Bijpuria *Sent:* Friday, June 25, 2021 7:04 PM *To:* CCP4BB@JISCMAIL.AC.UK *Subject:* [ccp4bb] S=O converted to S-OH during refinement Hello everyone, I am trying to refine a protein-ligand complex structure. The ligand is a small molecule and at on

Re: [ccp4bb] S=O converted to S-OH during refinement

PM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] S=O converted to S-OH during refinement 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

[ccp4bb] S=O converted to S-OH during refinement

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 s