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