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Shya,<br>
<br>
as PHENIX developer I would be delighted to know what exactly did not
work in phenix.refine so you decided to create some extra work for you
and follow the detour you mentioned below. <br>
<br>
Thanks!<br>
Pavel.<br>
<br>
<br>
On 9/25/09 1:03 PM, <a class="moz-txt-link-abbreviated" href="mailto:sbiswas2@ncsu.edu">sbiswas2@ncsu.edu</a> wrote:
<blockquote
cite="mid:3611.152.1.132.71.1253909027.squirrel@webmail.ncsu.edu"
type="cite">
<pre wrap="">Hi Joe,
Try doing NCS refinement in CNS and then when you have done considerable
refinement use the final pdb file (when you think your model is complete)
for TLS refinement in REFMAC. This has worked for me.You just need to
define a TLS unit and use that as an input.
Shya
</pre>
<blockquote type="cite">
<pre wrap="">I am using NCS restraints with TLS. It seems that the NCS B-factor
restraints are applied to the overall B-factor, rather than just the
non-TLS part. Is this correct?
In my structure, the disorder varies quite a bit among equivalent
molecules, and I don't get good results unless the b_factor_weight is
about 1e-3 or less.
I am experimenting with NCS restraints in CNS, where each pair of
coordinates allows an LSQ fit of B-factor scale and offset to be
excluded from the B restraints. It would probably work even better with
TLS, which CNS does not have. I don't know if anyone has tried this, but
I think that overall molecular B-factor differences are fairly common.
Joe Krahn
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