TNT geometry file for deoxy-heme

[Gerard Kleijwegt]

In article <3svj8t$ao7 at moonbeam.aecom.yu.edu>, puius at telico.bioc.aecom.yu.edu (Puius) writes:
|> Dear netters,
|> 	Anybody out there have either
|> 	a) A good file for distance constraints in a deoxy,
|> unliganded heme suitable for use in TNT? 
|> 		OR
|> 	b) A suggestion as to a really well-refined structure where I can
|> pull out reliable values for angles and/or distances (to build my own)?
|> 
|> TNT comes with a carbonmonoxy-heme that I stick any ligand on to, but
|> the domed porphyrin of the deoxy-heme has different Fe-N bonds.
|> 
|> Many thanks,
|> 		Yoram
|> -- 
|> _____________________________________________________________________________
|> Yoram A. Puius                            Albert Einstein College of Medicine
|> puius at telico.bioc.aecom.yu.edu            Department of Biochemistry
|> M.D.-Ph.D.    Class of 1999 [?]           Bronx, NY  10461
|> _____________________________________________________________________________
|> I thought I could show up at a job interview and say, "I wanna figure out
|> how the world works.  Can you start me out at sixty thou a year, with
|> perks?"  It just doesn't work that way.  There is no interface between
|> curiosity and greed.				- Ian Shoales
|> _____________________________________________________________________________

re. b) -> I have a collection of HETERO entities which may contain
          what you are looking for.  It can be ftp-ed from
          rigel.bmc.uu.se, directory pub/heteros, file hetero.pdb.Z
          (see the latest CCP4 Newsletter for a description).

re. a) -> I have programs to generate dictionary files for O and
          X-PLOR; if similar files for TNT (or any other refinement
          program, e.g. SHELX) are not too complicated, I would be
          willing to provide such functionality as well.  In that
          case I need a description of the format such files are
          to be in and perhaps an example file.  E-mail me directly
          at gerard at xray.bmc.uu.se (the X-PLOR and O dictionary
          programs can be ftp-ed from the same place, but please
          check the README file before you download; also, these
          programs are discussed in the latest CCP4 Newsletter).

--Gerard Kleywegt
  Uppsala