<div dir="ltr">On Mon, Sep 15, 2014 at 1:19 PM, wei xia <span dir="ltr"><<a href="mailto:weixia1984@outlook.com" target="_blank">weixia1984@outlook.com</a>></span> wrote:<br><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
<div><div dir="ltr"><div><div>I have a set of data indexed with XDS (space group P222). When I use phaser, the MR solution was in space group P212121.</div><div>I then changed the space group of mtz file to P212121 using phenix <span style="background-color:rgb(255,255,255);color:rgb(68,68,68);font-size:15px;line-height:21px">Reflection file editor and did the refinement. </span></div><div><font color="#444444"><span style="font-size:15px;line-height:21px">Now I use phenix to calculate CC*, in which I input unmerged data (from xds, P222) and merged data (mtz file, P212121) and final pdb file.</span></font></div><div><font color="#444444"><span style="font-size:15px;line-height:21px">It turned out to be "incompatible symmetry" error. Are there any easy ways to get the calculate CC* running?</span></font></div></div></div></div></blockquote><div><br></div><div>The quick cheat is to edit XDS_ASCII.HKL to indicate the final space group:</div><div><br></div><div><div>!SPACE_GROUP_NUMBER= 19</div></div><div><br></div><div>It looks like .sca files already work with different-but-symmetry-equivalent space groups in the current code, purely by accident; however I suspect XDS files will still break. I'll see if I can fix this now.</div><div><br></div><div>-Nat </div></div></div></div>