Each lysozyme, thaumatin, insulin, cytochrome c and myoglobin set names the PDB
entry of its crystal form in a `model` field; the runner fetches it like an
open-arm deposition and passes it to --model, so the row carries rfree,
rmodel_shell_scaled, rfree_deposited/rfree_ratio and the new anom_sigma
(ANOMALOUS_SCATTERER_MEAN_SIGMA) - an external yardstick beside the XDS
statistics. Reported only: the arm's scoring is unchanged, and the processing is
identical with and without the model (19 sets vs all2-full: same space group
modulo the model's enantiomorph label, d_min, R_meas, CC1/2, ISa, cell and
REFRES table). depdata_check stays open-arm only.
Models, chosen by cell/space group and confirmed by rugnux --model:
4AXT lysozyme (6G8A, the coordinates beside the data, has c 2% short: R-free
+0.04), 5A47 thaumatin (6G89 +0.06), 2BN3 cubic and 4E7T rhombohedral insulin
(bovine; pig 9INS +0.07, human 1MSO +0.08), 4DC8 horse heart myoglobin (b 28.8,
not sperm whale's 30.8; 5ZZE equal), 6FF5 bovine cytochrome c - our crystals
are a primitive relative of its H32 form (pseudo-centring TNCS), so R-free
~0.49 but the heme iron is the top anomalous peak; 8RKP, the cytochrome c'
beside the data, does not fit at all (R-free 0.63, nothing at the iron).
Run 20261005-0735_2624a6_inhouse-model (19 sets): R-free 0.18-0.30 on the
good sets, 0.37-0.57 on the ISa~2 powder/split myoglobin sweeps and ~0.49 on
cytochrome c; anom_sigma rises with wavelength (thaumatin 2.3 at 16 keV, 6.7
at 6.5 keV, 8.9 at 3.8 keV).
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01K5K8jvPPbmCrbqnWkddTuB
leonarski_fandClaude Opus 5.5
442cf8889d