[phenixbb] Problems placing second component in Phaser

[Gabor Bunkoczi]

Hi Morten,

this is weird. One way around is to manually superpose the mr_rosetta model 
onto the original in the full solution, and just do a refinement with 
Phaser (you can (kind of) do this automatically by running MRage with both 
models). Another idea is to decrease the rotation peak cutoff when finding 
the second molecule (PEAKS ROT CUTOFF keyword).

BW, Gabor

On Feb 18 2013, Morten Groftehauge wrote:

>Hi guys,
>
>So I have a solution that covers some of target and I ran it through
>phenix.mr_rosetta and I am actually kinda happy with the output from there.
>However, while I can place both (NCS=2) with the original model I only seem
>to be able to place one of the rosetta models, even with 'packing function'
>set to 'all' or 'allow'.
>Original model -
>Refinement after placing component 1: LLG 175
>Refinement after placing component 2: LLG 620
>Rosetta model (packing 'all') -
>Refinement after placing component 1: LLG 295
>Refinement after placing component 2: LLG 390
>Rosetta model (packing standard) -
>Refinement after placing component 1: LLG 295
>Refinement after placing component 2: LLG 350
>
>More notably there is little to no increase in TFZ with the placement of
>the second component...
>
>There are more residues in the Rosetta model and I would expect more
>clashes but this looks weird.
>
>Cheers,
>Morten
>
>