Bram, If you use the beta-test autotracing SHELXE, the .pdb file containing the poly-Ala trace also contains the space group. You presumably meant that the space group is missing from the SHELXL and SHELXD .pdb files, but of course you can read the .res files into Coot.
George 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 On Thu, 5 Mar 2009, Bram Schierbeek wrote: > Dear all, > > Graeme Winter wrote: > > I find this very helpful for inspecting and using maps from shelxe. > > > There is no need to convert the phs to mtz if you just want to inspect the map > from Shelxe. > You can read in the .phs file into Coot. Since the .phs file does not have > unit cell dimensions, you also need to read in a pdb. > Unfortunately the pdb file written by Shelxe does not contain the spacegroup, > but fortunately the res file does, and Coot is able to read this file too. > So if you read in the .phs and the .res file, Bob's your uncle. > > Cheers, > > Bram > > > ---------------------------------------------------------------------------- > *Bram Schierbeek* > Application Scientist Structural Biology > > Bruker AXS B.V. > Oostsingel 209, P.O.Box 811 > 2600 AV Delft, the Netherlands > Tel.: +31 (15) 2152508 > Fax: +31 (15)2152599 > bram.schierb...@bruker-axs.nl > _www.bruker-axs.com_ <www.bruker-axs.de> > ---------------------------------------------------------------------------- >
