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Dear all,

I have a PDB file that contains NCS in the asymmetric unit, probably point group D3.

1.) What program is recommended for determining the symmetry operators from PDB coordinates? I found findncs, but this uses only heavy atom coordinates (I could probably use just the sulfurs from the PDB as a work around).

2.) Then I would like to compare the PDB file to a related structure. Here I would like to align the symmetry operators determined above with symmetry elements found in a different space group, for example align the twofold axis from NCS with a twofold axis in found in a particular space group.
What is a good way to go about this?

I am aware that NCS is used in programs as restraints during refinement, but here I am interested in obtaining the NCS symmetry operators and aligning them to symmetry elements present in a new space group. Maybe I am overlooking an obvious solution.

Any help is greatly appreciated.

Thanks and best wishes, Tobias.
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Dr. Tobias Beck
- independent group leader -
RWTH Aachen University
Institute of Inorganic Chemistry
Landoltweg 1, office: 304N
52056 Aachen, Germany
phone:  +49-241-80-90057
fax:       +49-241-80-99003
web:      http://www.ac.rwth-aachen.de/extern/beck/
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