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Figure 1
FLEXR workflow. (1) Users should start with a near deposition quality model that has solvent modeled in PDB or mmCIF format and an MTZ file containing reflections and map coefficients. (2) Ringer is used to compute electron density around side-chain dihedral angles. (3) Electron densities above a user-defined threshold (usually 0.3σ; dotted line) are evaluated for peaks (red stars). Peak intensities and rotation angles are recorded. (4) Peaks detected around the dihedral angles of each side chain are assembled across dihedral angles into possible rotamers. (5) These combinations are checked against the ideal rotamer library (Lovell et al., 2000BB21) to reject outliers and to determine which rotamer the series of angles corresponds to. (6) Rotamers that pass this check are built into models using Coot. (7) The final FLEXR models are ready for manual inspection and refinement before deposition.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 57| Part 2| April 2024| Pages 580-586
https://doi.org/10.1107/S1600576724001523
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