Computational models in the service of X-ray and cryo-electron microscopy structure determination.
CASP
X-ray crystallography
cryo-EM
protein structure prediction
Journal
Proteins
ISSN: 1097-0134
Titre abrégé: Proteins
Pays: United States
ID NLM: 8700181
Informations de publication
Date de publication:
12 2021
12 2021
Historique:
revised:
11
08
2021
received:
07
05
2021
accepted:
17
08
2021
pubmed:
28
8
2021
medline:
26
2
2022
entrez:
27
8
2021
Statut:
ppublish
Résumé
Critical assessment of structure prediction (CASP) conducts community experiments to determine the state of the art in computing protein structure from amino acid sequence. The process relies on the experimental community providing information about not yet public or about to be solved structures, for use as targets. For some targets, the experimental structure is not solved in time for use in CASP. Calculated structure accuracy improved dramatically in this round, implying that models should now be much more useful for resolving many sorts of experimental difficulties. To test this, selected models for seven unsolved targets were provided to the experimental groups. These models were from the AlphaFold2 group, who overall submitted the most accurate predictions in CASP14. Four targets were solved with the aid of the models, and, additionally, the structure of an already solved target was improved. An a posteriori analysis showed that, in some cases, models from other groups would also be effective. This paper provides accounts of the successful application of models to structure determination, including molecular replacement for X-ray crystallography, backbone tracing and sequence positioning in a cryo-electron microscopy structure, and correction of local features. The results suggest that, in future, there will be greatly increased synergy between computational and experimental approaches to structure determination.
Identifiants
pubmed: 34449113
doi: 10.1002/prot.26223
pmc: PMC8616789
mid: NIHMS1735920
doi:
Substances chimiques
Proteins
0
Types de publication
Journal Article
Research Support, N.I.H., Extramural
Langues
eng
Sous-ensembles de citation
IM
Pagination
1633-1646Subventions
Organisme : Medical Research Council
ID : G0600084
Pays : United Kingdom
Organisme : Medical Research Council
ID : MR/N009614/1
Pays : United Kingdom
Organisme : NIGMS NIH HHS
ID : R01 GM100482
Pays : United States
Organisme : NIGMS NIH HHS
ID : R01 GM110202
Pays : United States
Informations de copyright
© 2021 Wiley Periodicals LLC.
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