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Jungfraujoch/common
leonarski_fandClaude Opus 5 5f1292ca3b
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resolution: the cut is decided on the crystal's own diffraction, not on the ice
A powder ring is reproducible. Past the crystal's own limit the ice is still there
and still the same in both half-sets, so the two halves agree about the ice, and a
Pearson correlation cannot tell that agreement from diffraction. Shells have been
measured at CC1/2 0.765 where <I/sigma> is -0.1 and R_meas is 470 per cent, and at
0.828 where R_meas is 560 - inside the written range, because the logistic was
fitted through them. Against archived references a run whose frames carry ice is
written a mean twelve per cent finer than the reference and one without four, and
every over-claim past twenty per cent has rings.

The same ring drags the curve the other way where the data are good: one shell of
forty falls to CC1/2 0.51 because the two strongest ice lines cross it, and the
shell either side reads 0.99. That is a real defect of those reflections, but it is
narrower than the shell it is reported in, so it defames three quarters of a shell
that is fine.

Both signs are the same cause, and both leave the fit here. Scaling, the error
model and the space-group search already keep ice out of their own fits - what
changes is only that the resolution DECISION now reads the curve those three read.
The reflections are still merged, still written, still counted in the shell table:
the ring contaminates an intensity, it does not make it absent.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_011GxZqDiFP3KqriBhNdcR56
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