Dear Protein Chemistry (?),
When R and R-free drift off you are probably refining with suboptimal weights.
If anything, it proves you still have work to do. At convergence R and R-free
do not really change anymore so neither does the difference. If you have
already done a lot of rebuilding and refinement 20 cycles is usually enough
(but more cycles shouldn't hurt).
Cheers,
Robbie
Date: Fri, 26 Aug 2011 20:29:59 +0530
From: proteinchemistr...@gmail.com
Subject: Re: [ccp4bb] number of cycles in refmac
To: CCP4BB@JISCMAIL.AC.UK
Dear Dr Ian
from your argument i could not understand how many cycles to refine
before submitting the coordinates to the PDB. what is the upper limit
100 or thousand or million???? according to my understanding, its more
logical to stop the refinement when over refinement is taking place
(when R and Rfree are going in opposite directions and LLG is stabilized
)
AR
