[buster-discuss] Rfree/Rwork gap

[Zheng Zhou]

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
https://www.globalphasing.com/buster/wiki/index.cgi?AutoBusterExample4chawaterNCS

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
small gap?

A second question, if I want to define my own TLS group.

Would this text file work:
TLS DETAILS
NUMBER OF TLS GROUPS: 6
TLS GROUP: 1
SET: {A|*}
TLS GROUP: 2
SET: {B|*}

Thanks for your help.

Zheng