Then I used CNS to do annealing, then use refmac to do rigid body
refinement.
That can be why the R-factors went up. Rigid-body subsequent to simulated
annealing will (if anything) undo the refinement ...
Anastassis Perrakis wrote:
Just to point out that I have missed the NCS presence; Lijun
Dear All,
I have a 3A structure, the quality of the data is not very good. Now I
have refined it to Rfree=40.7 in Refmac.
But it wonnot go further down. Then I used CNS to do annealing, then use
refmac to do rigid body refinement.
The Rfree converged to 0.34, but if I use restrain refinement
Hi Yang Li,
trying alternatives is always good thing to do -:)
If you have latest PHENIX installed, try this:
% phenix.refine model.pdb data.mtz
strategy=rigid_body+individual_sites+individual_adp
simulated_annealing=true optimize_wxc=true optimize_wxu=true
main.number_of_macro_cycles=5
