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

[Nigel Moriarty]

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


On Tue, Jan 15, 2019 at 2:33 PM Nigel Moriarty <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
>
>
> On Tue, Jan 15, 2019 at 1:45 PM Edward A. Berry <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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