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Mon Mar 12 09:43:37 PDT 2012

g the disulfide detection cutoff to 0.1 then added back the disulfides as a=
ppropriate using restraints. The problem I now have is that for some of the=
se cysteine pairs there are clearly oxidised and reduced positions in the d=
ensity. Modelling altloc’s for each of these works, but the occupanci=
es do not refine as I expected; the altloc’s involved in the disulfid=
e I expected to have the same occupancy as their counterpart in the disulfi=
To try to get these to match, I introduced occupancy constraint that look l=
constrained_group {<BR>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;selection =3D (chain A and =
resseq 276 and altloc B) or (chain A and resseq 286 and altloc B)<BR>
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&#8217;m not sure how to make them do what I want.<BR>
Any help/advice is appreciated.<BR>
</SPAN></FONT><FONT FACE=3D"Helvetica, Verdana, Arial"><SPAN STYLE=3D'font-=
Dr. Christopher Wanty<BR>
<a href=3D"christopher.wanty at">christopher.wanty at</a><B=
Research Associate<BR>
Biomolecular, Biomedical and Chemical Sciences,<BR>
Building M310<BR>
University of Western Australia<BR>
35 Stirling Highway<BR>
Crawley 6009<BR>
Western Australia<BR>
</SPAN></FONT><FONT FACE=3D"Calibri, Verdana, Helvetica, Arial"><SPAN STYLE=


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