PDB-REDO is a procedure to optimise crystallographic structure models, providing algorithms that make a fully automated decision making system for refinement, rebuilding and validation. It combines popular crystallographic software from CCP4, e.g. REFMAC and COOT, with with our specially developed rebuilding tools Centrifuge, Pepflip & SideAide and structure analysis tools like WHAT IF and PDB-care. PDB-REDO optimises refinement settings (e.g. geometric and B-factor restraint weights, B-factor model, TLS groups, NCS and homology restraints), refines with REFMAC, partially rebuilds the structure (rejects waters, refines side chains, checks peptide planes), refines some more, and then validates the results.

Researchers should cite this work as follows:

• (2024), "PDB-REDO," https://sciencegateways.org/resources/pdb-redo.

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1. crystallographic structures
2. PDB-REDO
3. structural biology