WikiSysop: Created page with "== Citation == Beton, Joseph G. / Mulvaney, Thomas / Cragnolini, Tristan / Topf, Maya. Cryo-EM structure and B-factor refinement with ensemble representation. 2024. Nature Communications, Vol. 15, No. 1, p. 444 == Abstract == Cryo-EM experiments produce images of macromolecular assemblies that are combined to produce three-dimensional density maps. Typically, atomic models of the constituent molecules are fitted into these maps, followed by a density-guided refinement..."

2024-08-01T06:09:25Z

Created page with "== Citation == Beton, Joseph G. / Mulvaney, Thomas / Cragnolini, Tristan / Topf, Maya. Cryo-EM structure and B-factor refinement with ensemble representation. 2024. Nature Communications, Vol. 15, No. 1, p. 444 == Abstract == Cryo-EM experiments produce images of macromolecular assemblies that are combined to produce three-dimensional density maps. Typically, atomic models of the constituent molecules are fitted into these maps, followed by a density-guided refinement..."

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== Citation ==

Beton, Joseph G. / Mulvaney, Thomas / Cragnolini, Tristan / Topf, Maya. Cryo-EM structure and B-factor refinement with ensemble representation. 2024. Nature Communications, Vol. 15, No. 1, p. 444

== Abstract ==

Cryo-EM experiments produce images of macromolecular assemblies that are
combined to produce three-dimensional density maps. Typically, atomic
models of the constituent molecules are fitted into these maps, followed by a
density-guided refinement. We introduce TEMPy-ReFF, a method for atomic
structure refinement in cryo-EM density maps. Our method represents atomic
positions as components of a Gaussianmixturemodel, utilising their variances
as B-factors, which are used to derive an ensemble description. Extensively
tested on a substantial dataset of 229 cryo-EM maps from EMDB ranging in
resolution from 2.1-4.9 Å with corresponding PDB and CERES atomic models,
our results demonstrate that TEMPy-ReFF ensembles provide a superior
representation of cryo-EM maps. On a single-model basis, it performs similarly
to the CERES re-refinement protocol, although there are cases where it provides
a better fit to the map. Furthermore, ourmethod enables the creation of
composite maps free of boundary artefacts. TEMPy-ReFF is useful for better
interpretation of flexible structures, such as those involving RNA, DNA or
ligands.

== Keywords ==

== Links ==

https://www.nature.com/articles/s41467-023-44593-1

== Related software ==

== Related methods ==

== Comments ==

2024Beton Ensemble - Revision history