On Wednesday, September 14, 2011 10:16:53 am James Stroud wrote: > Hello All, > > Is Table 6 of http://cci.lbl.gov/sginfo/hall_symbols.html the authoritative > mapping of space group numbers to Hermann-Mauguin symbols (i.e., can we count > on major software packages to honor this mapping if present in a PDB file)?
I'm not sure that's the right question. I think you need to start with the question "Is this the list used by PDB files?". And I'm pretty sure the answer is no, if only because the table you link to does not list rhombohedral/hexagonal settings as starting with "H" or "R". See the note on the definition of the PDB field contents: http://www.wwpdb.org/documentation/format33/sect8.html See also many threads over the past several years about inconsistent handling of H3/R3. Ethan > I notice that this web page was authored by a couple of prominent developers. > > Thank you, > > James > -- Ethan A Merritt Biomolecular Structure Center, K-428 Health Sciences Bldg University of Washington, Seattle 98195-7742
