Space Group Table

From: James Stroud
Date: 14 September 2011 18:16


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 notice that this web page was authored by a couple of prominent developers.

Thank you,

James

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From: Ethan Merritt


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

--
Ethan A Merritt
Biomolecular Structure Center,  K-428 Health Sciences Bldg
University of Washington, Seattle 98195-7742