[buster-discuss] R-value 0.000 in output coordinates in BUSTER 2.10.3

[ClAuS Flensburg]

Dear Wolfram,

On Fri, Nov 22, 2019 at 08:32:17PM -0500, wtempel wrote:
> Hi,
> after a refinement run that appeared to complete normally, I noticed:
> 
> <pdb-header>
> REMARK   3  DATA USED IN REFINEMENT.
> REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.70
> REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 44.65
> REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000
> REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9
> REMARK   3   NUMBER OF REFLECTIONS             : 9823
> REMARK   3
> REMARK   3  FIT TO DATA USED IN REFINEMENT.
> REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT
> REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM
> REMARK   3   R VALUE     (WORKING + TEST SET) : 0.000
> REMARK   3   R VALUE            (WORKING SET) : 0.000
> REMARK   3   FREE R VALUE                     : 0.000
> REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 6.850
> REMARK   3   FREE R VALUE TEST SET COUNT      : 673
> REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL
> </pdb-header>
> 
> I have not noticed this problem even with this BUSTER version, but have not
> run this BUSTER version on this project. The free set has been selected in
> thin shells, and there is a chance that some resolution bins do not have
> any free reflections. R-values have been reported in stdout and at line 15
> of the output PDB file:
> 
> REMARK best refinement for F_xds,SIGF_xds with R/Rfree 0.2353/0.2622
> 
> Which files should I inspect as I search for the cause?

please locate the file .../01-BUSTER/Cycle-5/rvalue.fx or run:

   % rvalue refine.mtz

Does that also compute all zeros?


Regards,

ClAuS & Gerard (for BUSTER Developers)