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<p>Dear All,</p>
<p>I'm currently refining a structure with BUSTER where in the
active site I have a thiosulfate molecule (D1) and a sulfide
molecule (E1). I want to refine the occupancies of both molecules
but constrain the sum of them to 1 (i.e., I either have a sulfide
or a thiosulfate in the active site). I'm running the -Gelly
command with the following cards in a .occ file:</p>
<p><br>
</p>
<p><font face="Courier New, Courier, monospace" size="-1">NOTE
BUSTER_RESET_CONSTANT_COMBINE<br>
<br>
NOTE ============= alternate conformations
===============================<br>
<br>
NOTE ------------- AltOccAll contains all atoms in alternate
conformations<br>
NOTE BUSTER_SET AltOccAll = Empty<br>
</font></p>
<p><font face="Courier New, Courier, monospace" size="-1">NOTE
BUSTER_SET AltOcc1 = { D|1:*.A}<br>
NOTE BUSTER_SET AltOccAll = AltOccAll + AltOcc1 <br>
<br>
NOTE BUSTER_SET AltOcc2 = { E|1:*.B}<br>
NOTE BUSTER_OCCSUM 1.0 0.005 D|1:*.A E|1:*.B<br>
NOTE BUSTER_SET AltOccAll = AltOccAll + AltOcc2 <br>
<br>
NOTE ------------- fix all non-refined occupancies<br>
NOTE BUSTER_SET FixOcc = All<br>
NOTE BUSTER_SET FixOcc = FixOcc \ AltOccAll<br>
NOTE BUSTER_CONSTANT OCC FixOcc</font></p>
<p><br>
</p>
<br>
BUSTER complains with:<br>
<br>
<br>
<font face="Courier New, Courier, monospace" size="-1">Have found
2 'NOTE BUSTER_OCCSUM' cards <br>
=====NOTE BUSTER_OCCSUM 1.0 0.005 S|243:O.A S|243:O.B<br>
=====NOTE BUSTER_OCCSUM 1.0 0.005 D|1:S2.A E|1:*.B<br>
*** ERROR Have NOTE BUSTER_OCCSUM card:<br>
NOTE BUSTER_OCCSUM 1.0 0.005 D|1:*.A E|1:*.B<br>
*** ERROR atom descriptor 'D|1:*.A'<br>
*** ERROR cannot find atom??<br>
</font><br>
<br>
<br>
What am I doing wrong?? Even if I change the "*" with an atom
identifier (e.g., S2 in thiosulfate), it complains the same ("cannot
find atom").<br>
<br>
Thanks in advance, cheers,<br>
Jose<br>
<br>
<br>
<pre class="moz-signature" cols="72">--
************************************************
* José Artur Brito, PhD *
* *
* Post-Doctoral Fellow *
* Membrane Protein Crystallography Lab *
* NOVA ITQB *
* Oeiras - Portugal *
* *
* Tel.: +351 214 469 760 *
* Fax: +351 214 433 644 *
* *
* E-mail: <a class="moz-txt-link-abbreviated" href="mailto:jbrito@itqb.unl.pt">jbrito@itqb.unl.pt</a> *
* URL: <a class="moz-txt-link-freetext" href="http://mx.itqb.unl.pt">http://mx.itqb.unl.pt</a> *
************************************************
</pre>
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