<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hi Robert,<div>You can do this really easily in the PHENIX GUI with the reflection file editor. If you want to use a command-line tool you can also use iotbx.r_free_flags_completion_simple.</div><div>All the best,</div><div>Tom T</div><div><br><div><div>On May 19, 2010, at 10:18 AM, David Cobessi wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Hi Robert,<br>Using CCP4... ;-) (maybe Freerflag) you can do it....<br>David<br><br>Robert Immormino wrote:<br><blockquote type="cite">Hi,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Hopefully I'm just missing something obvious....<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I'm trying to copy the Rfree set from an old set of data, to a new<br></blockquote><blockquote type="cite">mutant structure....and extend to higher resolution.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I've tried:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">phenix.reflection_file_converter old.mtz --label="R-free-flags"<br></blockquote><blockquote type="cite">new.sca --label="i_obs,sigma" --mtz new.mtz<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">and several other combination, but I am still failing to get phenix to<br></blockquote><blockquote type="cite">read multiple data files and output the desired mtz. I can get just<br></blockquote><blockquote type="cite">the Rfree flags or the I and SigI, but not both.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I also tried with phenix.refine<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">phenix.refine --dry-run old.pdb old.mtz new.sca ligands.cif<br></blockquote><blockquote type="cite">refinement.input.xray_data.labels="i_obs,sigma"<br></blockquote><blockquote type="cite">refinement.input.xray_data.r_free_flags.label="R-free-flags"<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">This seems closer, but I get the error:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Sorry: R-free flags not compatible with F-obs array: missing flag for<br></blockquote><blockquote type="cite">492 F-obs selected for refinement:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Thanks,<br></blockquote><blockquote type="cite">-bob<br></blockquote><blockquote type="cite">_______________________________________________<br></blockquote><blockquote type="cite">phenixbb mailing list<br></blockquote><blockquote type="cite"><a href="mailto:phenixbb@phenix-online.org">phenixbb@phenix-online.org</a><br></blockquote><blockquote type="cite"><a href="http://phenix-online.org/mailman/listinfo/phenixbb">http://phenix-online.org/mailman/listinfo/phenixbb</a><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> <br></blockquote><br><br>-- <br>David Cobessi<br>Institut de Biologie Structurale<br>41, Rue Jules Horowitz<br>38027 Grenoble Cedex-1, France<br>Tel:33(0)438789613<br> 33(0)608164340<br>Fax:33(0)438785122 <br>_______________________________________________<br>phenixbb mailing list<br><a href="mailto:phenixbb@phenix-online.org">phenixbb@phenix-online.org</a><br>http://phenix-online.org/mailman/listinfo/phenixbb<br></div></blockquote></div><br><div apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div><div><div><div><br>Thomas C. Terwilliger<br>Mail Stop M888<br>Los Alamos National Laboratory<br>Los Alamos, NM 87545<br><br>Tel: 505-667-0072 email: <a href="mailto:terwilliger@LANL.gov">terwilliger@LANL.gov</a><br>Fax: 505-665-3024 SOLVE web site: <a href="http://solve.lanl.gov">http://solve.lanl.gov</a><br>PHENIX web site: http:<a href="http://www.phenix-online.org">www.phenix-online.org</a><br>ISFI Integrated Center for Structure and Function Innovation web site: <a href="http://techcenter.mbi.ucla.edu">http://techcenter.mbi.ucla.edu</a><br>TB Structural Genomics Consortium web site: <a href="http://www.doe-mbi.ucla.edu/TB">http://www.doe-mbi.ucla.edu/TB</a></div><div>CBSS Center for Bio-Security Science web site: <a href="http://www.lanl.gov/cbss">http://www.lanl.gov/cbss</a><br><br></div></div></div></div><br></div></div></span><br class="Apple-interchange-newline"> </div><br></div></body></html>