- The option is --mr <file>. What kind of model it is is read from the file: a prediction where it
is ModelCIF (_ma_qa_metric) or has no cell and one B value per residue in 0-100 (AlphaFold PDB/mmCIF);
an experimental structure otherwise. A prediction is handled as before (pLDDT >= 70 trim, B from
pLDDT, PAE domains where the AlphaFold DB's PAE file sits beside it). An experimental structure is
taken as its polymer - no waters, ligands, hydrogens or alternative conformers, occupancy 1, isotropic
B as refined - with a coordinate error of 0.67 A (a prediction's at pLDDT 90) for sigma_A; a B column
above 100 no longer stops the search.
- The report section is MOLECULAR REPLACEMENT (EXPERIMENTAL), its keys MR_* (MR, MR_MODEL_FILE,
MR_MODEL_KIND, MR_DECISION, MR_SPACE_GROUP, MR_COPIES, MR_HAND_CHECK, MR_SECONDS, ...); the <prefix>_mr
outputs are unchanged.
- The twin hypothesis' merge that is made only for the model to test (a metric re-ask promoted the
indexed lattice's group) is written and reported only where the model chooses the subgroup.
Raw deposited coordinates of nine control sets, unconverted: every one placed and confirmed against the
deposition (all chains as one body), the groups the same as with the prediction or the prepared model.
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01EizBKhTqrAYago9KJG3dA3
leonarski_fandClaude Opus 5.5
30c7bee15f