FWT/PHWT in <prefix>_maps.mtz and <prefix>_refined_maps.mtz now carries, beside
the observed reflections, every reflection of the data's resolution range that the
data do not have, at D Fc - its expected value given the model - with D that of
the observed reflection nearest in resolution. This is the convention of
phenix.refine (fill_missing_f_obs) and BUSTER: a missing reflection left at zero
biases the map towards it, which at atomic resolution shows as broader, lower
atoms where completeness is short. The filled rows have FP, FOM, FREE and the
difference coefficients missing. FWT_no_fill/PHWT_no_fill is the same map on the
observed reflections only (phenix's 2FOFCWT_no_fill), and DELFWT/PHDELWT is never
filled. For the refined model, F_model at the filled reflections is computed on
the CPU with the bulk solvent and scale of the last fit.
The map-coefficient tests check the filled FWT and the missing FWT_no_fill/DELFWT
at unmeasured reflections. The R-factors, the blobs and the maps the refinement reads are unchanged. On an
86%-complete 0.99 A set the median FWHM of well-ordered carbons drops from 1.061
to 1.034 A and their peak rises by 4%; on a 99%-complete set nothing changes.
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01UqXYdL4qBGYRiSXSGXfCLu
leonarski_fandClaude Opus 5.5
08594fe6c9