<span style="font-family: courier new,monospace;">Hello.</span><br style="font-family: courier new,monospace;"><span style="font-family: courier new,monospace;">Here are some excerpts from stdout of an initial autobuster "refine" run.</span><br style="font-family: courier new,monospace;">
<span style="font-family: courier new,monospace;"><excpt></span><br style="font-family: courier new,monospace;"><span style="font-family: courier new,monospace;"> ################################ Basic checks ################################</span><br style="font-family: courier new,monospace;">
<span style="font-family: courier new,monospace;"> </span><br style="font-family: courier new,monospace;"><span style="font-family: courier new,monospace;"> </span><br style="font-family: courier new,monospace;"><span style="font-family: courier new,monospace;"> ESC[1mNOTEESC[m : running with the following command line arguments:</span><br style="font-family: courier new,monospace;">
<span style="font-family: courier new,monospace;"> "-p ../201009222206.pdb -m ../output_PHENIX0phs2.mtz</span><br style="font-family: courier new,monospace;"><span style="font-family: courier new,monospace;"> -autoncs ColumnName_FreeR_flag=Free-Phenix -R 30</span><br style="font-family: courier new,monospace;">
<span style="font-family: courier new,monospace;"> 2.58"</span><br style="font-family: courier new,monospace;"><br style="font-family: courier new,monospace;"><span style="font-family: courier new,monospace;"></excpt></span><br style="font-family: courier new,monospace;">
<br style="font-family: courier new,monospace;"><span style="font-family: courier new,monospace;">During the first autobuster run, the ccp4 program unique seems to be invoked. And I get this warning:</span><br style="font-family: courier new,monospace;">
<br style="font-family: courier new,monospace;"><span style="font-family: courier new,monospace;"><excpt><br> ESC[1mWARNINGESC[m : had to create a fresh test-set column - usually<br> the MTZ file should already contain this!<br>
<br> F/SIGF pairs : FP,SIGFP<br> <br> ############################################################################## <br> # refining against FP,SIGFP with: Free-Phenix <br> ##############################################################################<br>
</excpt><br><br>Can I ignore this warning regarding the "fresh test-set column"? Will that new test-set column be used in any way?<br>And related to this, is there some command line switch that allows me to specify a non-0.00 value that flags "free" reflections?<br>
<br>Many thanks,<br>Wolfram Tempel<br></span>