[phenixbb] Mg is driving me crazy

[luzuok]

Dear Almudena,


Have you placed water molecules around the magnesium? It's a coordination complex.


Best!
Lu


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Lu Zuokun, Ph.D. Candidate
College of Life Science, Nankai University

在 2016-08-04 22:00:35，"Almudena Ponce Salvatierra" <maps.farma at gmail.com> 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
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Almudena Ponce-Salvatierra
Macromolecular crystallography and Nucleic acid chemistry
Max Planck Institute for Biophysical Chemistry
Am Fassberg 11 37077 Göttingen
Germany
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