Dear all,
I am using coot 0.9-pre (ccp-em) with a protein that contains Fe-S
clusters. Although the bonds are now drawn between the Fe and S atoms
(thanks Paul!) and the clusters no longer explode when you real space
refine without adding your own restraints, when you do real space refine
in coot, the default settings appear to make the 4Fe-4S clusters pretty
much cubic.
A recent article by Nigel Moriarty and Paul Adams has looked at all the
hi-res pdb structures with FeS clusters and found out the average angles:
https://onlinelibrary.wiley.com/iucr/doi/10.1107/S205979831801519X
I was wondering if it would be possible for the coot default restraints
to be updated to reflect this? If not we will just continue adding our
own restraints, but there may be people out there who don't know that
their 4Fe-4S cluster isn't supposed to be a cube!
Best wishes
Hannah
--
Dr Hannah Bridges
Investigator Scientist
MRC Mitochondrial Biology Unit
The Keith Peters Building
University of Cambridge
Cambridge Biomedical Campus
Hills Road
Cambridge
CB2 0XY
United Kingdom
Telephone : 01223 252812
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