[phenixbb] Unrealistic number of waters found by phenix?

Folmer Fredslund folmerf at gmail.com
Thu Feb 17 00:14:41 PST 2011


Dear Ina

Have a look here (from the CCP4BB)

http://www.mail-archive.com/ccp4bb@jiscmail.ac.uk/msg19631.html

Best regards,
Folmer Fredslund

2011/2/17 Ina Lindemann <lindema2 at staff.uni-marburg.de>:
>
> Hi,
>
> I am refining a crystal structure of a protein with 198 amino acids at 1.59
> A resolution.
> I have used the function Update waters in phenix. After visual inspection of
> the found water molecules I deleted some of them, but there are still 334
> water molecules left which show reasonable electron density. Many of them
> interacts just with other water molecules and not with the protein.
> I calculated the average B of water molecules = 26.3 and protein = 12.6.
> Now I am wondering if the number of water molecules and their average B
> value is to high with respect to the protein and would be very pleased about
> your answers.
>
> With best regards,
> Ina
>
>
>
>
> Ina Lindemann
> Philipps-Universität Marburg
> Pharmazeutische Chemie
> AG Klebe
> Marbacher Weg 6
> 35032 Marburg
> Tel.: 06421/2825908
>
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