Fixing waters around metal atom
Hi, I have a structure with a metal beautifully coordinated by 3 water molecules. However, every time I run phenix.refine water picking they get removed (probably due to combination of being too close to metal/too deep in the density). So far I've been manually reentering them into pdb but it becomes a bit frustrating. Is there a way to fix those waters during water picking? Regards, Andrzej -- Andrzej LYSKOWSKI, Ph.D. (andrzej[.]lyskowski[@]helsinki[.]fi) Institute of Biotechnology - Structural Biology & Biophysics P. O. Box 65, Viikinkaari 1 FIN-00014 University of HELSINKI, FINLAND TEL.: 358 9 191 58955 FAX : 358 9 191 59940
Hi Andrzej, currently you cannot fix selected waters. I will add this option in future. Pavel. On 5/13/2008 11:38 PM, Jendrek wrote:
Hi,
I have a structure with a metal beautifully coordinated by 3 water molecules. However, every time I run phenix.refine water picking they get removed (probably due to combination of being too close to metal/too deep in the density).
So far I've been manually reentering them into pdb but it becomes a bit frustrating.
Is there a way to fix those waters during water picking?
Regards, Andrzej
participants (2)
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Jendrek
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Pavel Afonine