green peaks around your supposed Mg's mean that something heavier than Mg is in fact presented. Try Ca2+ ?
Oleg
-----Original Message-----
From: "Almudena Ponce Salvatierra"
Sent: Thursday, August 4, 2016 10:00am
To: "[email protected]" , "[email protected]"
Subject: [phenixbb] Mg is driving me crazy
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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
