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Figure 5
(a) Representative snapshots from the two simulated ensembles, with the CHARMM36-IDP force field leading to asymmetric structures and the AMBER14SB force field leading to symmetric structures. The central part of the protein complex was matched out in SANS (KaiB and KaiC) (Yunoki et al., 2022BB41). (b) Simultaneous fitting of SAXS (with rescaled errors, SASDNJ2, red) and SANS data (SASDNK2, blue), displaying also the prior, with equal amounts of the two structural ensembles. Normalized residuals displayed below the fits.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 58| Part 3| June 2025| Pages 934-947
https://doi.org/10.1107/S1600576725002390
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