Chemical crystallographers have always used fractional coordinates, it
makes it so
much easier to handle symmetry, special positions etc. But if the PDB hadn't
used orthogonal coordinates, bioinformatics might never have taken off.
George
On 01/06/2013 09:34 AM, Eleanor Dodson wrote:
Some of us resisted using an orthogonal format for coordinates,
arguing that the output from a crystal structure should refer to
crystal axes.
And since symmetry was a crystal property it was important that we
could "see" it easily. The PDB format won out, but I still use
*coordconv* a lot
to turn back the orthogonalised PDB style to fractional coordinates -
to see if this heavy atom solution is the same as that one, given an
origin shift, etc etc.
Eleanor
On 4 Jan 2013, at 20:44, Soisson, Stephen M wrote:
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-22582
