Hi, Following mail (retrived from ccp4bb archieve) may help for intechanging the cell axis. HTH S.Karthikeyan
================================================================== I have a CCP4 script for this: http://bl831.als.lbl.gov/~jamesh/elves/scripts/reindex.com If you run the script like this: reindex.com yourdata.mtz P22121 Then you will get a file called "reindexed.mtz" that has the space group P21212 with the cell permuted so that the shortest edge is "b". Specifying P21221 will give you P21212 with the shortest edge at "c", and P21212 will give you the shortest edge at "a", like it is supposed to be. Like George said, this way you are always working in a cannonical space group so you will have much less portability issues between programs. -James Holton MAD Scientist ============================================================================================= > For the latter, P21221, you could reindex to get P21212, which is > supported. > > - > ======================================================================= > You can't possibly be a scientist if you mind people > thinking that you're a fool. - Wonko the Sane > ======================================================================= > David J. Schuller > modern man in a post-modern world > MacCHESS, Cornell University > schul...@cornell.edu > > > On Mon, 2009-08-17 at 17:37 +0100, Arefeh Seyedarabi wrote: >> Hi, >> >> I have a question; recently I have encountered a few space groups which are >> not supported by Refmac5. Examples include I2 and P21221. Both these space >> groups have been identified as the best solutions for the two different >> datasets I am working on using Pointless. However, I am faced with >> difficulties in Refmac5, and the program fails to complete when I select >> refinement cycles with Arp-waters...with the message saying 'space group not >> supported'. >> >> Any suggestions on how this problem could be overcome? >> >> Regards, >> >> Arefeh >> >> Arefeh Seyedarabi, PhD >> Postdoctoral research assistant >> School of Biological and Chemical sciences >> Queen Mary, University of London >> Mile End road >> London >> E1 4NS >> Based at Joseph Priestley Building G.35 >> >> 020 78828480 > >
