The in-house cytochrome C crystals are bovine heart cytochrome c in a form
with no deposited entry: P 32 2 1, three molecules per asymmetric unit (two
related by a 33% pseudo-translation 0.30 0.70 0.33), c 86.0-88.6 between
crystals. Neither 8RKP (cytochrome c', P 62 2 2: Laue -3m1 data, 6/mmm CC 0.5)
nor 6FF5 (H32: R-forbidden reflections as strong as allowed) is this form.
Phaser with 6FF5 places three copies in P 32 2 1 (LLG 11375 against 10483 in
P 31 2 1; refined R-free 0.310 against 0.345); no CB density at 60/89 says
bovine. Each set gets its own model, refined with phenix.refine against its
XDS data with rugnux's free flags and stored beside the data as
reference_model.cif: one model placed in the other crystals loses ~5 points of
R-free to the 3% spread in c. Refined R-free 0.340 / 0.296 / 0.286.
A set's `model` may now name an mmCIF file beside its data; rfree_deposited
is that file's own _refine R-free.
rugnux --model R-free (6FF5 -> own model): cytc_x10sa 0.505 -> 0.357,
cytc_x06da_1 0.486 -> 0.335, cytc_x06da_2 0.479 -> 0.306; anomalous mean
sigma at the irons 1.7 -> 2.7, 3.3 -> 5.4, 4.1 -> 6.3. Processing unchanged.
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
0d31d60f3e