No need to reindex - just change the space group name at the top of the
sca file to H3
The program should do that itself but apparently it doesnt!
Eleanor
On 10/28/2011 09:50 AM, Masaki UNNO wrote:
>
>
> Dear colleagues
>
>
>
> We obtained the trigonal crystals (s.g. R3 or R32). We processed X-ray
> intensity data using HKL2000, which chose the hexagonal axes (a=b;
> alpha=beta=90, gamma=120). Then we tried converting the data to mtz using
> scalepack2mtz, but received an error message.
>
>
>
> LW: severe warning - specified symmetry not consistent with cell dimensions!
>
> SCALEPACK2MTZ: Error in space group or cell dimensions.
>
>
>
> So we could not convert the data.
>
> My questions are
>
> Does scalepack2mtz accept only "rhombohedral axes" for the trigonal crystal
> system? Why is it(if yes)? Do we have to reindex the intensity data?
>
>
>
> Best regards
>
>
>
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>
> Masaki UNNO, Ph.D.
>
>
>
> Frotier Research Center for Applied Atomic Sciences,
>
> Ibaraki University
>
>
>
> Ibaraki Quantum Beam Research Center
>
> 162-1 Shirakata, Tokai, Naka, Ibaraki 319-1106, Japan
>
> Tel: 029-352-3239, Fax: 029-287-7872
>
> E-mail: [log in to unmask]
>
> HP: http://www.fas.ibaraki.ac.jp/?page_id=961
>
>
>
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>
>
>
>
>
>
>
>
>
>
>
>
|