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special positions

Axel T. Brunger brunger at LAPLACE.CSB.YALE.EDU
Thu Feb 15 16:37:48 EST 1996

X-PLOR will take care of all the scaling necessary. However, the
atom has to be precisely at the special position in order for X-PLOR
to recognize it as such.

 Axel Brunger

> i was wondering if anyone could give me more info than is in the xplor manual
> on p. 181 concerning special positions.  it says that xplor recognizes automatically
> when an atom is on a special position with regards to occupancy, but what about
> when an electron density map is computed?  does xplor automatically scale for this
> so that you don't get a bigger peak than you should?  for example, if i have an atom
> that sits right on a 3-fold axis, how is xplor calculating electron density for that
> point when i compute a map?  does it know that there is really only one atom there
> instead of the original + 2 symmetry related atoms?
> thanks for any help
> matt pugmire
> pugmire at bio.cornell.edu

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