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Figure 19
A different pyran. The shape of the electron density did not give an indication of an incorrect regioisomer. Instead, B-value refinement and a water contact (2.8 Å) identified the correct position of the pyran O atom. The B values after refinement of the incorrect and correct ligands are stated in units of Å2. Note the excessively large B value of 18.2 Å2 compared with the neighboring C atom (10.6 Å2) when oxygen is in the wrong position. `Swapping' of the two atoms and refinement yields more similar B values of 13.8 and 12.2 Å2 for the O and C atoms, respectively.

Journal logoSTRUCTURAL
BIOLOGY
ISSN: 2059-7983
Volume 81| Part 8| August 2025| Pages 451-464
https://doi.org/10.1107/S2059798325006096
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