############################################################### ############################################################### ############################################################### ### CCP4 6.3: COORDCONV version 6.3 : 17/09/08## ############################################################### 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 Tel: ++972-3640-8723 Fax: ++972-3640-9407 Cellular: 0547 459 608 On Jan 7, 2013, at 07:48 , Teri Arman <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> 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 or -3068 > Fax. +49-551-39-22582 > >
