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Hi,<br>
<br>
<blockquote cite="mid:497145.7416.qm@web33306.mail.mud.yahoo.com"
type="cite">
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<div>I did tight the restrain and R/Rfree drops to 37/41 % with rms
for the monomer is around 0.12.<br>
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<br>
this looks reasonable...<br>
<br>
<blockquote cite="mid:497145.7416.qm@web33306.mail.mud.yahoo.com"
type="cite">
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<div>Also I did surprise to see the ranges of R factor while doing
simulated annealing but final R-factor <br>
goes high to 37/41 % ? <br>
<br>
Is it anything wrong with convergence?<br>
<br>
step= 50 temperature= 2284.4 rmsd=0.6256 r_work=0.3061
r_free=0.3564<br>
step= 75 temperature= 2174.4 rmsd=0.7957 r_work=0.2978
r_free=0.3483<br>
step= 100 temperature= 2064.4 rmsd=0.8910 r_work=0.2978
r_free=0.3681<br>
step= 125 temperature= 1954.4 rmsd=0.9354 r_work=0.2977
r_free=0.3710<br>
step= 150 temperature= 1844.4 rmsd=0.9684 r_work=0.2953
r_free=0.3793<br>
step= 175 temperature= 1734.4 rmsd=0.9924 r_work=0.2928
r_free=0.3819<br>
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<br>
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)?<br>
<br>
If you have NCS - use it.<br>
<br>
Pavel.<br>
<br>
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