The 8XBP deposition (RCSB, verified against the cached mmCIF) gives
C 1 2 1, 148.29 50.78 60.21 90 92.33 90, collected 2023-06-23. The
sweep in the open arm was collected 2023-06-21 and gives b = 51.83,
2.0% from the deposited b, with a and c agreeing to 0.1%; the reduced
primitive volume ratio is 1.02 and the set fails the lattice test.
DIALS 3.29 indexes the same master de novo at b = 51.777(11), 0.09%
from rugnux and 90 sigma from the deposit, and the deposited model
refines against the rugnux merge at R-free 0.30 / CC 0.89. The
deposited cell therefore does not describe these images.
ref_override supplies the DIALS cell in place of the deposited one.
The deposited space group and d_min are kept, and ref still records
the deposition. No scoring code and no threshold is changed.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_013nW6FNRP1bBJJ8pfHiByAT
leonarski_fandClaude Opus 5
845296cf0f