Re: [phenixbb] NCS

Hi Rajesh, Thanks for clarifying, I see now what needs to be added to the PDB header. I'll add that functionality for when torsion NCS restraints are used. Jeff On Fri, Mar 9, 2012 at 8:20 PM, Rajesh kumar wrote:

Dear Pavel, With global type, it's written to header but with torsion angle nothing is added to pdb though log file suggests about applying NSC. Except the user nobody will know about the ncs. Thanks Rajesh

Sent from my iPhone

On Mar 9, 2012, at 10:10 PM, "Pavel Afonine" wrote:

...

Hi Jeff,

...

This is a great point. There should probably be NCS output in the PDB header.

yes, it's definitely good to have, but can we really say more than something like:

REMARK 3 NCS RESTRAINTS: TYPE TORSION

?

...

...

2. What is difference between NCS type, global and torsion angle, and when they are preferred over the other?

Global NCS uses Cartesian-based restraints, which force the matching chains to be identical.

Just a minor correction: what you described are NCS *constraints*, and we don't have them in phenix.refine yet. NCS restraints force the coordinates and B-factors (residual B-factors if TLS is used) of NCS related copies to be *similar* (but not necessarily identical). The degree of similarity is determined by a parameter, and this parameter cannot be set such that NCS restraints become NCS constraints.

All the best, Pavel

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