Hi,
I have been working on the 2A data. Though almost done, R/Rfree was
around 0.20/0.27. Then I noticed that structural factors were
reindexed from P222 to P212121 after scaling/merging in the early
process (I am finishing up a little bit old data). To escape any
problems from wrong merging of structural factors, I reindexed the
raw mtz first and scaled/merged again.
As new scale/merge assigned new test set of structural factors, R/
Rfree after 10 new cycles of refmac5 refinement was quite low around
0.20/0.23. With a hope to make the new test set truly free, I ran
almost 300 cycles of refmac5 refinement. Then R/Rfree converged to
0.20/0.25.
However, I am not sure whether this improvement was really from
correcting order of scale/merge and reindex, or still from including
previous test data in the new refinement.
Thanks,
Young-Tae
Young-Tae Lee, Ph. D.
Research Associate
The Scripps Research Institute
Dept. of Molecular Biology
