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<p>Dear All,</p>
<p>I am refining a 1.41 A X-ray structure with BUSTER (snapshot
20170508). There is a novel ligand in that structure for which I
generated coordinates with JLigand (@CCP4).</p>
<p>I then fed this PDB file to GRADE and generated a CIF file.
Although I can see bond lengths and angles in the file,
BUSTER-report is complaing that:</p>
<p><br>
</p>
<p><font face="Courier New, Courier, monospace" size="+1">
<pre>Some angles in this structure are being refined without restraints, namely:
A|195:CB(SER)=A|195:OG(SER)=A|1001:S22(011)
A|195:OG(SER)=A|1001:S22(011)=A|1001:C19(011)
A|195:OG(SER)=A|1001:S22(011)=A|1001:O1(011)
A|195:OG(SER)=A|1001:S22(011)=A|1001:O24(011)</pre>
</font></p>
<p><br>
</p>
<p>Moreover, I am passing BUSTER a Gelly file with:</p>
<p><br>
</p>
<p><font face="Courier New, Courier, monospace" size="+1">NOTE
BUSTER_UTILANGLE 110.9 4.0 A|195:CB A|195:OG A|1001:S22</font><br>
</p>
<p><br>
</p>
<p>i.e., there's no way that the first angle that BUSTER-report
complains is being refined without restraints...<br>
</p>
<p><br>
</p>
<p>What am I missing here??</p>
<p>Thanks in advance, cheers,</p>
<p>Jose<br>
</p>
<p><br>
</p>
<p><br>
</p>
<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> *
************************************************
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