CalcGlobalWilsonB fits ln<I> against 1/d^2 from 4 A to d_min. With d_min just under 4 A that window is a
sliver, and after the shells past the signal limit are dropped it held 0-2 shells, so the estimate was
NaN (or a fit over almost no range); and any B above 200 A^2 was discarded, which is every crystal
diffracting to 4-7 A.
Now the window is never narrower in 1/d^2 than the 4-3 A window a 3 A data set gets: a narrower one is
widened towards low resolution (d_min 3.15 A -> from 4.39 A, 3.61 A -> 5.96 A, 3.87 A -> 7.40 A; data
coarser than ~4.4 A use everything, as before). The 200 A^2 cap is dropped for the dataset-wide
estimate (kept for the per-image one). The window is logged, printed with the statistics and reported
(WILSON_B_RANGE_A, developer key); the correlation is reported as before. Data with d_min <= 3 A are
unchanged.
Report only: the value feeds the statistics text, the log, the report and the mmCIF
_reflns.B_iso_Wilson_estimate; nothing in scaling, merging or the MTZ reads it.
Measured on the open arm (replica on the a897b08 merged data, confirmed by rugnux runs): 12 sets
change, 7 previously NaN now finite - 5nw5 315, 9z44 493, 6r72 302 A^2 (were above the cap; model mean
B 328/310/114, deposited Wilson 388/322/179), 9yzk 210 (model 383, ctruncate 243, xtriage 104), 7qij 104
(model 194, ctruncate 150), 9yl4 78 (model 146), 8qq7 35 at 4 shells (model 197; its signal ends well
inside the written 3.15 A). 6yqf 132 (corr 0.51) -> 96 (corr 0.69; model 57, ctruncate 145,
xtriage 114); 9rcs 69 -> 148 (model 74, ctruncate 131). At 3-4 A the estimators themselves disagree by
1.5-3x, so these are better-defined numbers, not exact ones. p.hkl and MTZ data identical to the base
(e34a5fb88) on every set compared (ci tier, private arm, the Wilson sets).
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
leonarski_fandClaude Opus 5.5
40fcaa985c