[buster-discuss] optimizing Xray weight with -r

[Kevin Jude]

As I approach the end of refinement, I'm attempting to optimize X-Ray
weight by setting different targets for bond length rmsd using the -r flag
(in the range 0.004 - 0.012) but in all cases, including the default with
no -r flag, rms(bond) is converging to about 0.0075. In all cases, the
final X-ray weight bottoms out at 1.00.

My startup script looks like this:
refine -m ../2CsrOqa_69wW4Y1U_cv.mtz \
 -p buster_08/refine.pdb \
 -nthreads 4 \
 -d buster_09a \
 -nsmall 300 \
 -r 0.004 \
 -autoncs \
 -TLS refine_2-coot-4.pdb_tls.dat \
 autoBUSTER_FsigF_Pairs="F,SIGF"

Do I misunderstand the correct use of this option? My usual approach is to
use Buster for fast convergence in early stages of refinement, then Phenix
for a final round or two to improve model geometry, but I'm trying now to
complete my refinement in Buster. Any guidance is appreciated.

--
Kevin Jude, PhD
Structural Biology Research Specialist, Garcia Lab
Howard Hughes Medical Institute
Stanford University School of Medicine
Beckman B177, 279 Campus Drive, Stanford CA 94305
Phone: (650) 723-6431
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