[phenixbb] Twin_law in GUI Phenix Refinement
ngoductri at gmail.com
Wed Jan 25 01:29:18 PST 2012
Hi phenix users,
I have two questions when using Phenix Refinement.
1. I'd like to run phenix refinement with twin data but I don't know how to
define twin_law using GUI Phenix refinement module in Linux.
2. I used phenix refinement in Windows to refine a 2.3A structure. My
problem is the Rfree is quite high.
- I applied twin refinement + TLS + NCS and SA refinement (wxu_scale = 1)
Start: r_work = 0.2149 r_free = 0.2833 bonds = 0.016 angles = 1.988
Final: r_work = 0.2029 r_free = 0.2735 bonds = 0.008 angles = 1.448
- Then I use auto-weight to optimize the Rfree.
optimize_xyz_weight = True
optimize_adp_weight = True
wxc_scale = 0.5
wxu_scale = 1
Start: r_work = 0.2152 r_free = 0.2735 bonds = 0.008 angles = 1.322
Final: r_work = 0.2309 r_free = 0.2781 bonds = 0.003 angles = 0.848
I think the bond rmsd and angle rmsd were too small in this final
refinement. Do you think it's normal or I need to try more? Thank you very
much for your helpful input.
Structural Biology Lab
School of Medicine - Sungkyunkwan University
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