Dear Xie,
> What are the other brute force programs for molecular replacement out
> there?
Qs (available via http://www.mbg.duth.gr/~glykos/Qs.html) can be as brutal
with your CPU(s) as they can take.
Nicholas
--
Dr Nicholas M. Glykos, Department of Molecular
Biology
May I inquire if someone has a copy of Zhu et. al. (Acta Cryst. D. 2008
D64, 843-850) that might be posted somewhere free? I don't have
subscription to Acta Cryst D and this one is possibly a problem I have in
a structure and I don't understand what it means exactly. Or if someone
can give a defi
Dear All,
I am refining a structure (resolution 2.4A) using Refmac and am getting a lot
of cis-peptides (about 16 for prolines as well as other amino acids). There are
some side chain swaps as well leading to high differences Rfactor: 20.6 and
Rfree: 27.6. Although I tried to convert them
IT could be miscommunication between refmac and coot. Try to remove
cispep lines from your pdb and refine again. Then it may work. After
model building info about cispep and/or ssbridge should be removed
from the pdb file (unless you are confident about them)
regards
Garib
On 25 Jan 2009,
Dear Kevin,
Thanks for your advice.
I compared cpirate.exam log between pre-built and intel-FFT linked. the
log values seems distinctly different.
Maps with pre-build MLPHARE and intel-FFT don't seem so different. So, I
tried the comparison using phase which estimated by pre-build
mlphare.exam.
H
I have checked CLIPPER with lib/clipper/examples/test.csh and compared
logs between gcc and intel-FFT.
"diff" output about 1000 different lines.
These are few lines of output.
(intel-FFT)
< HKL = ( 2, 2, 0) 198 306:8.25 306: 198 306
< HKL = ( 2, 2, 1) 199 153:8.29 153: 199 153
