Hi Bret,
I think the apparent higher symmetry (P212121 vs P21) is due the (pseudo)-twinning operator
(a 2-fold axis). So refinement with a twin law (h,-k,-l) will work only in the lower
symmetry space group (P21). I hope it helps.

Gino

******************************************************************************
Gino Cingolani, Ph.D.
Associate Professor
Thomas Jefferson University
Dept. of Biochemistry & Molecular Biology
233 South 10th Street - Room 826
Philadelphia PA 19107
Office (215) 503 4573
Lab    (215) 503 4595
Fax    (215) 923 2117
E-mail:   [email protected]
Website: http://www.cingolanilab.org
******************************************************************************
"Nati non foste per viver come bruti, ma per seguir virtute e canoscenza"
("You were not born to live like brutes, but to follow virtue and knowledge") Dante, The Divine Comedy (Inferno, XXVI, vv. 119-120)

From: [email protected] [[email protected]] on behalf of Bret Wallace [[email protected]]
Sent: Sunday, March 18, 2012 12:07 PM
To: PHENIX user mailing list
Subject: Re: [phenixbb] Refinement using data with pseudo translational symmetry

Nat,

I have been using the auto.ncs function in phenix, but I haven't really looked to see if they are properly defined myself.

Pavel,

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.

Gino,

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).

I will detwin and re-refine and see what happens,

Thanks everyone and I'll let you know what works,
Bret