Acta Crystallographica Section F
Acta Crystallographica
Section F STRUCTURAL BIOLOGY COMMUNICATIONS

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data for structural communications

This page gives a list of recommended items for publication in structural communications in Acta Crystallographica Section F.

1. Sample information
2. Data collection and structure solution statistics
- 2.1. Data collection
- 2.2. Phasing
3. Structure refinement

In the tables below, data names in gray are proposed items in the PDBX exchange dictionary that have not yet been implemented; data names in red are suggested corrections to names or additional names required in the PDBX exchange dictionary.

3. Structure refinement

Description	mmCIF items	Comments
Structure refinement software
Structure factor coefficient on \|F\|, I, or F²
σ cutoff in data
Resolution range (Å)
and resolution range outer shell (Å)
No. of reflections used in refinement
No. of reflections in test set for R_free
Total no. of reflections in final cycles (observed)
Final R_work
Final R_free
Final overall R factor
Atomic displacement model (iso, aniso, mixed)	_refine_B_iso.treatment _refine_B_iso.class	If all occurrences of `_refine_B_iso.treatment` are 'isotropic' or 'anisotropic', this will be reported; otherwise 'mixed'
Overall average B factor (Å²)
No. of macromolecule atoms refined
No. of solvent atoms
Total no. of atoms
No. of refined parameters
Cruickshank DPI
R.m.s. deviations for bond distances and bond angles; isotropic B-factor restraints for main and side chains
Non-crystallographic symmetry restraints
Bulk solvent model
Ramachandran plot analysis most favoured regions (%) additionally allowed regions (%) generously allowed regions (%) disallowed regions (%)
Omitted residues