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I suspect you are looking at the same solution (by your own account, both were solved with shelxd) but with a different origin.
The Euclidian normalizer of F222 is equal to Immm with basis vector (1/2)a,(1/2)b,(1/2)c. This in practice means that you have allowed origin shifts like n/4, m/4, o/4 (n,m,o are integers).
See for instance chapter 15 of International tables (euclidian normalizers, sometimes also call chesire symmetry http://www.ccp4.ac.uk/html/cheshirecell.html)
Check for origins shifts and hand changes using iotbx.emma, or use the webserver: http://cci.lbl.gov/cctbx/emma.html You need to supply coordinates of two solutions, and you will get an operator back.
Other programs are available of course (sitcom, nantmorph(???)), as well as a script by James Holton.
HTH Peter Nian Huang wrote:
*** For details on how to be removed from this list visit the *** *** CCP4 home page http://www.ccp4.ac.uk *** Dear all, I have a protein structure solved at 2.5 A by molecular replacement. The space group is F222. Because this protein is soaked with MnCl2, I was trying to use shelxCDE and crank (choose shelxD option) to solve its heavy atom sites using SIR or SIRAS. Crank generated correct solution. But solution generated by shelxCDE has incorrect tanslation and rotation, although the relative distance among heavy atoms are correct.
