[buster-discuss] Rfree/Rwork gap
zhengzhouzz at gmail.com
Fri Feb 26 12:20:57 CET 2016
Dear Busster experts,
I recently solved a P1 crystal structure, 6 fold NCS at 1.6 angstrom
resolution. I used lattice symmetry to generate test set in phenix.
The phenix.refine gave me Rwork/Rfree = 0.1828/0.2081. There are
pieces of positive and negative density for the compounds
So I tried buster refinement with autoncs, TLS (not recognize the PDB
TLS, but use 1 TLS group per chain). The density for the compounds are
much improved. It generated Rwork/Rfree = 0.1801/0.1912. I also find
some examples at similar resolution in the wiki
Would the small gap between Rwrok and Rfree be an issue? There are
classic papers on this topic from Dr. Gerard Kleywegt and Dr. Ian
Tickle. I have not deposited buster refined PDB yet, would this
acceptable. Any reference to help if any reviewer questions about the
A second question, if I want to define my own TLS group.
Would this text file work:
NUMBER OF TLS GROUPS: 6
TLS GROUP: 1
TLS GROUP: 2
Thanks for your help.
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