Re: [phenixbb] Selection of Torsion NCS restraint groups

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 mailto:[email protected]>:

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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