[phenixbb] (EXTERNAL) Re: (IUCr) Iron–sulfur clusters have no right angles

Edward A. Berry BerryE at upstate.edu
Tue Jan 15 18:57:09 PST 2019


Thanks! I'll try the SVN, if that doesn't work I'll get the tarball again.
Much appreciation for the great job you all are doing!
Ed

On 01/15/2019 07:41 PM, Nigel Moriarty wrote:
> BTW, the sourceforge website is updated with a tar ball download that contains the new restraints.
>
> Cheers
>
> Nigel
>
> ---
> Nigel W. Moriarty
> Building 33R0349, Molecular Biophysics and Integrated Bioimaging
> Lawrence Berkeley National Laboratory
> Berkeley, CA 94720-8235
> Phone : 510-486-5709     Email : NWMoriarty at LBL.gov
> Fax   : 510-486-5909       Web  : CCI.LBL.gov <http://CCI.LBL.gov>
>
>
> On Tue, Jan 15, 2019 at 2:33 PM Nigel Moriarty <nwmoriarty at lbl.gov <mailto:nwmoriarty at lbl.gov>> wrote:
>
>     Ed
>
>     The SVN repo is indeed up to date and you can get the files using
>
>     svn checkout https://svn.code.sf.net/p/geostd/code/trunk geostd
>
>     or similar. This will provide you with the latest SF4 restraints in s/data_SF4.cif. I have attached a copy.
>
>     Clearly, the tar file download is not up to date so I will correct that in the next few hours.
>
>     Cheers
>
>     Nigel
>
>     ---
>     Nigel W. Moriarty
>     Building 33R0349, Molecular Biophysics and Integrated Bioimaging
>     Lawrence Berkeley National Laboratory
>     Berkeley, CA 94720-8235
>     Phone : 510-486-5709     Email : NWMoriarty at LBL.gov
>     Fax   : 510-486-5909       Web  : CCI.LBL.gov <http://CCI.LBL.gov>
>
>
>     On Tue, Jan 15, 2019 at 1:45 PM Edward A. Berry <BerryE at upstate.edu <mailto:BerryE at upstate.edu>> wrote:
>
>         Iron–sulfur clusters have no right angles
>         Nigel W. Moriarty and Paul D. Adams, Acta Cryst. (2019). D75, 16–20
>         <http://journals.iucr.org/d/issues/2019/01/00/rr5165/index.html>
>
>         This agrees well with what we see in structures of respiratory complex II!
>         But when I downloaded geostd.tar from
>         https://sourceforge.net/projects/geostd/
>         and look in SF4.cif, I see:
>
>
>         SF4   SF4 'Iron/sulfur cluster' Ion/Group/Compound     8   8 .
>         2009-09-01 2009-09-01
>         ~~~~
>         loop_
>         _chem_comp_angle.comp_id
>         _chem_comp_angle.atom_id_1
>         _chem_comp_angle.atom_id_2
>         _chem_comp_angle.atom_id_3
>         _chem_comp_angle.value_angle
>         _chem_comp_angle.value_angle_esd
>            SF4      FE3    S2     FE1      90.000    3.000
>            SF4      FE4    S2     FE1      90.000    3.000
>            SF4      FE2    S3     FE1      90.000    3.000
>            SF4      FE4    S3     FE1      90.000    3.000
>            SF4      FE2    S4     FE1      90.000    3.000
>         ~~~~
>            SF4      S3     FE2    S1       90.000    3.000
>            SF4      S4     FE2    S1       90.000    3.000
>            SF4      S2     FE3    S1       90.000    3.000
>            SF4      S4     FE3    S1       90.000    3.000
>            SF4      S2     FE4    S1       90.000    3.000
>            SF4      S3     FE4    S1       90.000    3.000
>            SF4      S3     FE1    S2       90.000    3.000
>
>         Did I get an outdated version?
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