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<p>Hi,<br>
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<p><br>
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<p>I'm having difficulty with performing TLS refinement on a highly symmetric system. The difference between the R_work and R_free increases with TLS refinement (16.5/21.4 changes to 14.4/22.2). The TLS tensors for some of the group are not sensible (if I understand
the literature correctly) -there are some negative numbers for the T and L tensors (see below). The TLS groups were identified with phenix.find_tls_groups. Any suggestions would be appreciated. <br>
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<p class="p1"><span class="s1">REMARK </span><span class="s2">3</span><span class="s1"> SELECTION: chain
</span><span class="s2">'A'</span><span class="s1"> and (resid </span><span class="s2">38</span><span class="s1"> through
</span><span class="s2">68</span><span class="s1"> )</span></p>
<p class="p1"><span class="s1">REMARK </span><span class="s2">3</span><span class="s1"> ORIGIN FOR THE GROUP (A):
</span><span class="s2">56</span><span class="s1">.</span><span class="s2">6459</span><span class="s1"> -</span><span class="s2">23</span><span class="s1">.</span><span class="s2">5648</span><span class="s1"> -</span><span class="s2">59</span><span class="s1">.</span><span class="s2">0695</span></p>
<p class="p1"><span class="s1">REMARK </span><span class="s2">3</span><span class="s1"> T TENSOR</span></p>
<p class="p1"><span class="s1">REMARK </span><span class="s2">3</span><span class="s1"> T11:
</span><span class="s2">0</span><span class="s1">.</span><span class="s2">2105</span><span class="s1"> T22:
</span><span class="s2">0</span><span class="s1">.</span><span class="s2">2895</span></p>
<p class="p1"><span class="s1">REMARK </span><span class="s2">3</span><span class="s1"> T33:
</span><span class="s2">0</span><span class="s1">.</span><span class="s2">0962</span><span class="s1"> T12:
</span><span class="s2">0</span><span class="s1">.</span><span class="s2">0829</span></p>
<p class="p1"><span class="s1">REMARK </span><span class="s2">3</span><span class="s1"> T13:
</span><span class="s2">0</span><span class="s1">.</span><span class="s2">0473</span><span class="s1"> T23:
</span><span class="s2">0</span><span class="s1">.</span><span class="s2">0007</span></p>
<p class="p1"><span class="s1">REMARK </span><span class="s2">3</span><span class="s1"> L TENSOR</span></p>
<p class="p1"><span class="s1">REMARK </span><span class="s2">3</span><span class="s1"> L11:
</span><span class="s2">0</span><span class="s1">.</span><span class="s2">0446</span><span class="s1"> L22:
</span><span class="s2">0</span><span class="s1">.</span><span class="s2">0120</span></p>
<p class="p1"><span class="s1">REMARK </span><span class="s2">3</span><span class="s1"> L33:
</span><span class="s2">0</span><span class="s1">.</span><span class="s2">0096</span><span class="s1"> L12:
</span><span class="s2">0</span><span class="s1">.</span><span class="s2">0246</span></p>
<p class="p1"><span class="s1">REMARK </span><span class="s2">3</span><span class="s1"> L13:
</span><span class="s2">0</span><span class="s1">.</span><span class="s2">0209</span><span class="s1"> L23:
</span><span class="s2">0</span><span class="s1">.</span><span class="s2">0106</span></p>
<p class="p1"><span class="s1">REMARK </span><span class="s2">3</span><span class="s1"> S TENSOR</span></p>
<p class="p1"><span class="s1">REMARK </span><span class="s2">3</span><span class="s1"> S11:
</span><span class="s2">0</span><span class="s1">.</span><span class="s2">0228</span><span class="s1"> S12: -</span><span class="s2">0</span><span class="s1">.</span><span class="s2">0268</span><span class="s1"> S13: -</span><span class="s2">0</span><span class="s1">.</span><span class="s2">0023</span></p>
<p class="p1"><span class="s1">REMARK </span><span class="s2">3</span><span class="s1"> S21: -</span><span class="s2">0</span><span class="s1">.</span><span class="s2">0507</span><span class="s1"> S22:
</span><span class="s2">0</span><span class="s1">.</span><span class="s2">0526</span><span class="s1"> S23: -</span><span class="s2">0</span><span class="s1">.</span><span class="s2">0287</span></p>
<p class="p1"><span class="s1">REMARK </span><span class="s2">3</span><span class="s1"> S31: -</span><span class="s2">0</span><span class="s1">.</span><span class="s2">0296</span><span class="s1"> S32: -</span><span class="s2">0</span><span class="s1">.</span><span class="s2">0137</span><span class="s1">
S33: </span><span class="s2">0</span><span class="s1">.</span><span class="s2">0534​</span></p>
<p><br>
</p>
<p>The data set is complete at 2.3� resolution and there are no strange crystal phenotypes. <br>
</p>
<p><br>
</p>
<p>Best wishes,<br>
Reza<br>
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<p><br>
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<div id="Signature">
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Reza Khayat, PhD
<div>Assistant Professor </div>
<div>City College of New York</div>
<div>Department of Chemistry</div>
<div>New York, NY 10031</div>
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