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Hi Bret, <br>
I think the apparent higher symmetry (P212121 vs P21) is due the (pseudo)-twinning operator
<br>
(a 2-fold axis). So refinement with a twin law (h,-k,-l) will work only in the lower
<br>
symmetry space group (P21). I hope it helps.<br>
<br>
Gino<br>
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Gino Cingolani, Ph.D.<br>
Associate Professor<br>
Thomas Jefferson University<br>
Dept. of Biochemistry & Molecular Biology<br>
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"Nati non foste per viver come bruti, ma per seguir virtute e canoscenza"<br>
("You were not born to live like brutes, but to follow virtue and knowledge") Dante, The Divine Comedy (Inferno, XXVI, vv. 119-120)<br>
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<div style="direction: ltr;" id="divRpF778507"><font color="#000000" face="Tahoma" size="2"><b>From:</b> phenixbb-bounces@phenix-online.org [phenixbb-bounces@phenix-online.org] on behalf of Bret Wallace [bretw319@gmail.com]<br>
<b>Sent:</b> Sunday, March 18, 2012 12:07 PM<br>
<b>To:</b> PHENIX user mailing list<br>
<b>Subject:</b> Re: [phenixbb] Refinement using data with pseudo translational symmetry<br>
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<div>Nat,<br>
<br>
I have been using the auto.ncs function in phenix, but I haven't really looked to see if they are properly defined myself.<br>
<br>
Pavel,<br>
<br>
At this point I have not tried using the ordered_solvent command in phenix yet to find waters. I will try that real quick before I bother you to have a look at it. I'll let you know the updated R's afterwards.<br>
<br>
Gino,<br>
<br>
It is interesting that you say that, because I after I lowered the symmetry to P21, and re-ran xtriage, it mentioned that I had pseudo-merohedral symmetry, but I didn't pursue that further. My beta-angle was also ~90.2 in this case, and the twinning operator
is the same (h, -k, -l).<br>
<br>
I will detwin and re-refine and see what happens,<br>
<br>
Thanks everyone and I'll let you know what works,<br>
Bret<br>
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