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

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 : [email protected] Fax : 510-486-5909 Web : CCI.LBL.gov http://CCI.LBL.gov

On Tue, Jan 15, 2019 at 2:33 PM Nigel Moriarty mailto:[email protected]> 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 : [email protected] Fax : 510-486-5909 Web : CCI.LBL.gov http://CCI.LBL.gov

On Tue, Jan 15, 2019 at 1:45 PM Edward A. Berry mailto:[email protected]> 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

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