Hello Jorge,
I'm not sure I understand your question, so this answer may not be appropriate, but: if you think the two fold is pseudo, why not just run with the P1 space group?
Setting the space group to P1 will allow the program you use to get an appropriate set of reflections for your free R set and your working set.
Happy holidays, Tom
________________________________
From: Jorge Iulek
Sent: Wednesday, December 24, 2025 10:58 PM
To: [email protected]
Subject: [phenixbb] transform C2 to P1 and the R-free set
Dear all,
I got a set of images (very recently) . Dials gives me:
+------------+--------------+--------+--------------+----------+-----------+-------------------------------------------+----------+-----------+
| Solution | Metric fit | rmsd | min/max cc | #spots |
lattice | unit_cell | volume |
cb_op |
|------------+--------------+--------+--------------+----------+-----------+-------------------------------------------+----------+-----------|
| * 2 | 0.3001 | 0.066 | 0.272/0.272 | 10685 | mC
| 212.43 81.92 133.04 90.00 113.12 90.00 | 2129290 | a-2*b,a,c |
| * 1 | 0 | 0.052 | -/- | 10559 | aP
| 81.95 113.64 133.10 68.50 89.98 69.13 | 1065523 | a,b,c |
+------------+--------------+--------+--------------+----------+-----------+-------------------------------------------+----------+-----------+
Many indications are that the 2-fold axis is not really
crystallographic, but a pseudo one. My point in this case is that
reflections related by this "almost" 2-fold axis should go into the same
set, free and work, this in the (new) P1 setting.
I could not devise clearly how to get a program to do this
automatically (say, flag reflections with this pseudo 2 related for
free -set ) . Is there? I understand cb_op is the real space operation,
possibly out of a crystallography package I can get that, but easier if
there is a crystallographic tool.
Any thoughts?
Thanks,
Jorge
(Season's Greetings)
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