High-throughput automated molecular replacement for small-molecule MicroED data
Academic source · IUCrJ
Source published:
Site published: 2026-11-03 · Updated: 2026-11-03
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What the paper reports
An automated molecular-replacement workflow solved the electron-diffraction structure of corilagin, a macrocyclic gallotannin that resisted ab initio phasing. Validation used known paritaprevir and grazoprevir structures across several resolution cutoffs. The results suggest an alternative route for flexible or lower-quality small-molecule datasets, with the important condition that chemically appropriate trial conformations must be available.
Why this paper is included
An application-enabling method for pharmaceutical macrocycles, useful when direct methods fail but molecular connectivity and credible conformations can guide structure solution.
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