Hello,<br><br>I have a 1.2A model with the signs of radiation damage, judged by the negative peaks around the carboxyls (atoms CD, OE1 and OE2) of glutamates probably due to decarboxylation. I wan to refine occupancy of those atoms to account for negative density. What is the proper way of doing it? <br>
<br>I tried to set the occupancy for those atoms 0.8 and refine individually. But obviously occupancies for those atoms are individually refined to different values which I dont think is the right way. Is there a way of how to refine occupancies for those atoms so that they remain identical after refinement (say all have 0.6)?<br>
Or is there another procedure of how to deal with refinement of radiation damaged side-chains?<br><br>Any suggestions, please?<br><br>Thank you<br><br>Nick<br><br>