Re: [phenixbb] Mg is driving me crazy

Dear Almudena, Have you placed water molecules around the magnesium? It's a coordination complex. Best! Lu -- Lu Zuokun, Ph.D. Candidate College of Life Science, Nankai University 在 2016-08-04 22:00:35，"Almudena Ponce Salvatierra" 写道： Dear all, I am refining a structure that showed two positive peaks larger than 8 sigma. I assigned them as Mg ions, since I have them in the crystallization condition and also because it make sense, according to where they are located. However when I refine there's still all this green blob around the already properly placed Mg ions. I don't know why, they don't show large thermal factors or anything suspicious... I'm refining individual sites, individual adps, and TLS groups. The resolution I am talking about is 2.5 A. Any thoughts on this? Thank you very much Best wishes, Almudena -- Almudena Ponce-Salvatierra Macromolecular crystallography and Nucleic acid chemistry Max Planck Institute for Biophysical Chemistry Am Fassberg 11 37077 Göttingen Germany