Hongmin Li hmli at INDIGO19.CARB.NIST.GOV
Thu Jul 30 09:11:01 EST 1998

Hi everbody!

I am refining a structure at 1.7A resolution in C2 space group using X-PLOR. I
found a water molecule located at the 2-fold axis. Then I am trying to refine
the structure since the X-PLOR mannual said that the program will automatically
recognize special positions. It is true in the beginning, it found a special
postion for the water. However, because the water has two hydrogen atoms, they
should not be at special position and the symmetry-mates conflict each other,
so finally, the program moved the water out the special position.

My question is how to deal with such kind of waters in X-PLOR (I am using
X-PLOR3.1). Any sugguestions? Thanks in advance.


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