[phenixbb] Selection of Torsion NCS restraint groups
Pavel Afonine
pafonine at lbl.gov
Sat Oct 3 21:10:16 PDT 2015
Hi,
could you please send me the PDB file so I can reproduce what you
experience?
Thanks,
Pavel
On 10/3/15 09:40, Victor Xiao wrote:
> Hi All,
>
> I just have tried to run phenix.refine after designating the NCS
> groups, and it actually worked as I expected. So only is the display
> not correct (all chains are shown in every NCS groups) when I re-open
> ''Detect NCS Groups'. Maybe it is a bug?
>
> Xiao
>
> 2015-10-02 22:23 GMT-07:00 Victor Xiao <victor41187 at gmail.com
> <mailto:victor41187 at gmail.com>>:
>
> 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!
>
> Best,
> Xiao
>
>
>
>
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