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On 3/29/2008 1:37 PM, Frank von Delft wrote:
<blockquote cite="mid:47EEA896.8080009@sgc.ox.ac.uk" type="cite">
<blockquote type="cite">
<pre wrap="">This is exactly what phenix.refine does: it puts all together so you are
not expected to have any knowledge about magic TLS matrices in PDB file
header, about right programs to convert one into another and so on. In
contrast, if one split things apart:
</pre>
</blockquote>
<pre wrap=""><!---->Yes, but no non-crystallographer cares about the crystal -- only about
the protein *in* the crystal.
</pre>
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<br>
IMHO, Yes, exactly for this purpose there must be convenience tools for
analysis of certain parts of the whole system. But the total data base
record should be complete and not split apart for instantaneous
purpose. I think this could be an endless discussion which I think I'm
going to quite now -:) Thanks all for your opinions and feedback. A few
things I learned and will add to phenix.refine:<br>
<br>
1) More clear message in REMARK 3 situated close by TLS records and
explaining what is what;<br>
2) I will add an easy to use option to phenix.pdbtools to be able to go
back and forth between Btotal and residual components. <br>
<br>
All these will appear in one of the next versions.<br>
<br>
All the best and thanks again,<br>
Pavel.<br>
<br>
---
<br>
Pavel V. Afonine, Ph.D.
<br>
Lawrence Berkeley National Lab, Berkeley CA, USA (<a
class="moz-txt-link-freetext" href="http://www.lbl.gov/">http://www.lbl.gov/</a>)
<br>
CCI: Computational Crystallography Initiative (<a
class="moz-txt-link-freetext" href="http://cci.lbl.gov/">http://cci.lbl.gov/</a>)
<br>
PHENIX (<a class="moz-txt-link-freetext"
href="http://phenix-online.org/">http://phenix-online.org/</a>)
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