Hi,
I did tight the restrain and R/Rfree drops to 37/41 % with rms for the monomer is around 0.12.
this looks reasonable...
Also I did surprise to see the ranges of R factor while doing simulated annealing but final R-factor goes high to 37/41 % ?
Is it anything wrong with convergence?
step= 50 temperature= 2284.4 rmsd=0.6256 r_work=0.3061 r_free=0.3564 step= 75 temperature= 2174.4 rmsd=0.7957 r_work=0.2978 r_free=0.3483 step= 100 temperature= 2064.4 rmsd=0.8910 r_work=0.2978 r_free=0.3681 step= 125 temperature= 1954.4 rmsd=0.9354 r_work=0.2977 r_free=0.3710 step= 150 temperature= 1844.4 rmsd=0.9684 r_work=0.2953 r_free=0.3793 step= 175 temperature= 1734.4 rmsd=0.9924 r_work=0.2928 r_free=0.3819
Are you running torsion angle SA? I guess the numbers above indicate the overfitting. Can you try the same run with more tight geometry restraints (smaller value of wxc_scale parameter) - try several different values (smaller than the default one, 0.5 and choose the one that gives more reasonable Rfree-Rwork gap)? If you have NCS - use it. Pavel.