Thanks all for the quick replies! Thanks too for the gazillion
contributions to the long long thread - helping me win my bet that
people simply wouldn't be able to resist... :)
On 07/01/2013 06:51, Felix Frolow wrote:
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### CCP4 6.3: COORDCONV version 6.3 : 17/09/08##
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User: mbfrolow Run date: 7/ 1/2013 Run time: 08:50:16
will help you
FF
Dr Felix Frolow
Professor of Structural Biology and Biotechnology, Department of
Molecular Microbiology and Biotechnology
Tel Aviv University 69978, Israel
Acta Crystallographica F, co-editor
e-mail: mbfro...@post.tau.ac.il <mailto:mbfro...@post.tau.ac.il>
Tel: ++972-3640-8723
Fax: ++972-3640-9407
Cellular: 0547 459 608
On Jan 7, 2013, at 07:48 , Teri Arman <teriar...@gmail.com
<mailto:teriar...@gmail.com>> wrote:
Fractional Coordiantes to Orthogonal Coordinates and Vice Versa
Hi, I need help, how can I make coordiates of 100 of PDBs of
different space groups to fractional coordiantes and vice versa. I do
not find CCP4 do it? A program of fortran or C codes with possible
suggestion may be helpful.
Thank you.
TA
On Sun, Jan 6, 2013 at 2:27 PM, George Sheldrick
<gshe...@shelx.uni-ac.gwdg.de <mailto:gshe...@shelx.uni-ac.gwdg.de>>
wrote:
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 <tel:%2B49-551-39-3021> or -3068
Fax.+49-551-39-22582 <tel:%2B49-551-39-22582>
