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<div>Dear Andre,</div>
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<div>(I repeat here the same message that I've just sent through the ccp4bb; sorry for answering late)<br>
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<div>I would strongly advice you to look at the article by Lunin and Skovoroda (Acta Cryst, A, 1995) that addresses exactly your question:<br>
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<div><span class="Object" role="link" id="OBJ_PREFIX_DWT541_com_zimbra_url"><span class="Object" role="link" id="OBJ_PREFIX_DWT553_com_zimbra_url"><a href="https://scripts.iucr.org/cgi-bin/paper?vs0124" target="_blank" id="LPlnk30671" previewremoved="true">https://scripts.iucr.org/cgi-bin/paper?vs0124</a></span></span><br>
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<div>The authors remind a very important point that after model refinement ML phase errors are strongly underestimated if using all reflections, as that was done in the original works (see references in the article). While the same ML estimates work perfectly
for unrefined models, that's not the case for refined ones, as was observed yet in the beginning of 80ths.
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<div> These authors show then that using the test-set of reflections (the same as for R-free) is crucial to get the correct phase error estimates and respective FOMs for all cases, as this is implemented now in modern refinement programs, e.g. phenix.refine.
See also the article by Pannu & Read (Acta Cryst, A, 1996)<br>
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<div><span class="Object" role="link" id="OBJ_PREFIX_DWT542_com_zimbra_url"><span class="Object" role="link" id="OBJ_PREFIX_DWT554_com_zimbra_url"><a href="https://onlinelibrary.wiley.com/doi/pdf/10.1107/S0108767396004370" target="_blank" id="LPlnk30011" previewremoved="true">https://onlinelibrary.wiley.com/doi/pdf/10.1107/S0108767396004370</a></span></span><br>
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<div>A more recent important article on this topic is that by Praznikar and Turk (Acta Cryst, D, 2009)<br>
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<div><span class="Object" role="link" id="OBJ_PREFIX_DWT543_com_zimbra_url"><span class="Object" role="link" id="OBJ_PREFIX_DWT555_com_zimbra_url"><a href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257616/" target="_blank" id="LPlnk527693" previewremoved="true">https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257616/</a></span></span><br>
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<div>who discuss what can be done if a statistically significant test set of reflections is not available.<br>
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<div>I hope this helps you. I am ready to answer you further eventual questions (probably, in a private correspondence).<br>
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<div>With best wishes,<br>
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Sacha Urzhumtsev</div>
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<div class="moz-forward-container">-------- Forwarded Message --------
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<th valign="BASELINE" nowrap="nowrap" align="RIGHT">Subject: </th>
<td>[phenixbb] Figure of merit from refinement</td>
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<th valign="BASELINE" nowrap="nowrap" align="RIGHT">Date: </th>
<td>Tue, 1 Oct 2019 08:15:14 -0300</td>
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<th valign="BASELINE" nowrap="nowrap" align="RIGHT">From: </th>
<td>Andre LB Ambrosio <a class="moz-txt-link-rfc2396E" href="mailto:andre@ifsc.usp.br">
<andre@ifsc.usp.br></a></td>
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<th valign="BASELINE" nowrap="nowrap" align="RIGHT">To: </th>
<td><a class="moz-txt-link-abbreviated" href="mailto:phenixbb@phenix-online.org">phenixbb@phenix-online.org</a></td>
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<div>Dear all,</div>
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<div>How is the FOM calculated for a given reflection specifically in the context of model refinement?</div>
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<div>How useful is it in assessing the phase quality, when not for initial experimental phases?</div>
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<div>Many thank in advance,</div>
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<div>-- <br>
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<div dir="ltr">Andre LB Ambrosio<br>
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