phenix.simple_ncs_from_pdb will detect NCS from input PDB file, write out NCS operators (matrices) and atom selections for NCS related groups.
On Fri, Jun 19, 2015 at 6:07 AM, Tobias Beck <[email protected]> wrote: > 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. > -- > ___________________________________________ > > 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/ > ___________________________________________ > >
