[phenixbb] Mg is driving me crazy

oleg at quantumbioinc.com oleg at quantumbioinc.com
Mon Aug 8 18:24:23 PDT 2016

green peaks around your supposed Mg's mean that something heavier than Mg is in fact presented. Try Ca2+ ?


-----Original Message-----
From: "Almudena Ponce Salvatierra" <maps.farma at gmail.com>
Sent: Thursday, August 4, 2016 10:00am
To: "CCP4BB at JISCMAIL.AC.UK" <CCP4BB at jiscmail.ac.uk>, "phenixbb at phenix-online.org" <phenixbb at phenix-online.org>
Subject: [phenixbb] Mg is driving me crazy

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phenixbb at phenix-online.org
Unsubscribe: phenixbb-leave at phenix-online.orgDear 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

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 Ponce-Salvatierra
Macromolecular crystallography and Nucleic acid chemistry
Max Planck Institute for Biophysical Chemistry
Am Fassberg 11 37077 Göttingen

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