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Mn2+ SCATters

PHEIKINH at ala.btk.utu.fi PHEIKINH at ala.btk.utu.fi
Wed Sep 27 06:54:10 EST 1995

Dear xplor users,

I am refining a protein structure with Mn2+ in it, but I'm not sure
if the SCATter parameters I'm using are right. I am concerned, because
the waters are getting very close to the metal ions during the refinement. 

COuld someone please send me the SCATter values they would recommend
using with Mn2+. Currently I have SCATter parameters for Mn as follows:

   SCATter ( chemical MN* )
   9.78094 4.98303 7.79153 0.30421 4.18544 11.4399 0.72736 27.7750 0.51454

but these are originally Zn2+ -values.

Also I would be interested on what kind of distances I should expect for
the metal-water interactions, and should I expect the same values for
metal-sidechain interactions.

Thank You!

Pirkko Heikinheimo,
Turku Centre for Biotechnology
Turku, Finland

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