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Mon Mar 12 09:43:37 PDT 2012

disulfide detection cutoff to 0.1 then added back the disulfides as appropr=
iate using restraints. The problem I now have is that for some of these cys=
teine pairs there are clearly oxidised and reduced positions in the density=
. Modelling altloc's for each of these works, but the occupancies do not re=
fine as I expected; the altloc's involved in the disulfide I expected to ha=
ve the same occupancy as their counterpart in the disulfide.

To try to get these to match, I introduced occupancy constraint that look l=
constrained_group {
        selection =3D (chain A and resseq 276 and altloc B) or (chain A and=
 resseq 286 and altloc B)

But with that the sum of occupancies for altloc 276 (for example) is not ad=
ding to 1.00. My thought is that I need to change the occupancy constraints=
 but I'm not sure how to make them do what I want.

Any help/advice is appreciated.

Dr. Christopher Wanty
christopher.wanty at

Research Associate
Biomolecular, Biomedical and Chemical Sciences,
Building M310
University of Western Australia
35 Stirling Highway
Crawley 6009
Western Australia

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<TITLE>Partially reduced disulfides</TITLE>
<FONT FACE=3D"Calibri, Verdana, Helvetica, Arial"><SPAN STYLE=3D'font-size:=
I have a structure that appears to have a combination of reduced and oxidis=
ed disulfides.<BR>

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