[phenixbb] Selection of Torsion NCS restraint groups

Victor Xiao victor41187 at gmail.com
Fri Oct 2 22:23:33 PDT 2015

Dear all,

I have a protein-DNA structure that has six molecules in ASU. All six
molecules share the same sequence and very similar structure. However, only
three of them bind to DNA and conformations are slightly different from the
other three. By default, PHENIX will consider six molecules into the same
NCS group. Now I am trying to set up two NCS group, e.g. chain A,B,C are in
one group (no-DNA), chain D, E, F are in another group (DNA-bound).

So I did the following steps:

1. I used PHENIX GUI and go to 'Utilities' -> 'Detect NCS Groups'.
2. Put chain A, B, C in 'Torsion NCS restraint group 1'.
3. 'Add group' and put chain D, E, F in 'Torsion NCS restraint group 2'.
4. Click 'Update and exit'.

However, after that, when I re-open  'Utilities' -> 'Detect NCS Groups', I
found all six chains A-F are in group 1, and all six chains A-F in group 2.

Did I do something incorrectly? Or any other suggestion for my purpose?

Thank you!

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