From kjude at stanford.edu Fri Jul 13 03:13:17 2018 From: kjude at stanford.edu (Kevin Jude) Date: Thu, 12 Jul 2018 18:13:17 -0700 Subject: [buster-discuss] optimizing Xray weight with -r Message-ID: 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: