Elucidating polymorphs of crystal structures by intensity-based hierarchical clustering analysis of multiple diffraction data sets

Matsuura, H.; Sakai, N.; Toma-Fukai, S.; Muraki, N.; Hayama, K.; Kamikubo, H.; Aono, S.; Kawano, Y.; Yamamoto, M.; Hirata, K.

doi:10.1107/S2059798323007039

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

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Figure 8
Dendrogram from intensity-based HCA on the AaHypD-C360S variant. Data labels are shown at the bottom, colored by crystals. Due to the significant deviation among the data sets, some clusters were not satisfied with sufficient completeness for further analysis. Accordingly, Clusters 52 and 54 were selected based on the results with a threshold of 0.8. Each data cluster consists of chunks from one or two crystals, indicating that inter-crystal differences are more prominent than intra-crystal differences in AaHypD-C360S.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 79| Part 10| October 2023| Pages 909-924

https://doi.org/10.1107/S2059798323007039

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