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<p class="MsoNormal"><span style="font-size:11.0pt">Dear all,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I am refining a 2.6A structure with a relatively large hexagonal unit cell (~260x260x200). There is no indication for problems in indexing (e.g., twinning) nor for pseudotranslation and the MR solution with
5 molecules per AU looks relatively clear (TFZ of ~31). Nevertheless, the refinement explodes to R-values of about 0.85, but surprisingly the corresponding maps look quite reasonable (so the molecules do not seem to be placed simply wrong!). My question is,
whether these high R-factors can be temporary and related to the adjustment of the X-ray weight and should go down at some point or if there is something more basic that I am doing wrong?
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">If it is related to the X-ray weight – is there anything one can do to estimate this before starting the refinement, since with this large unit cell this feels quite endless ....<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Thank you very much in advance for any suggestion<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Best<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Thomas<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:11.0pt">Prof. Dr. Thomas Krey<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:11.0pt">Hannover Medical School <o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:11.0pt">Institute of Virology<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:11.0pt">Structural Virology Group<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:11.0pt">Carl-Neuberg-Str. 1</span><span style="font-size:11.0pt;font-family:"Times New Roman"">
</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:11.0pt">D-30625 Hannover<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:11.0pt">phone: +49 (0) 511 - 532 4308<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-size:11.0pt">email: krey.thomas@mh-hannover.de<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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