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

[wtempel]

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?
Many thanks.
Wolfram Tempel
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