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MicroED structure determination 52

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Original research
International Journal of Pharmaceutics

Structure determination, thermal stability and dissolution rate of δ-indomethacin

Iryna Andrusenko; Victoria Hamilton; Arianna E. Lanza et al.

Researchers solved a previously unresolved indomethacin form by three-dimensional electron diffraction and related its packing to infrared and Raman observations. They measured faster dissolution than the better-characterized alpha and gamma forms and observed a solid-state transition to alpha. This is a solid-form structure–property study; laboratory dissolution results do not by themselves establish improved human bioavailability.

MicroED structure determinationPharmaceutical solid state
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DOI: 10.1016/j.ijpharm.2021.121067

Methods
Frontiers in Molecular Biosciences

Small Molecule Microcrystal Electron Diffraction for the Pharmaceutical Industry–Lessons Learned From Examining Over Fifty Samples

Jessica F. Bruhn; Giovanna Scapin; Anchi Cheng et al.

Researchers described a pharmaceutical MicroED service workflow after examining more than fifty client-submitted small-molecule samples. Most yielded diffraction data suitable for structure solution, and validation examples included common reference compounds and teniposide. The paper documents preparation, collection, processing, and typical obstacles; its selected service cohort does not establish a universal success rate.

MicroED structure determinationPharmaceutical solid state
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DOI: 10.3389/fmolb.2021.648603

Reviews & perspectives
Annual Review of Biochemistry

An Overview of Microcrystal Electron Diffraction (MicroED)

Xuelang Mu; Cody Gillman; Chi Nguyen; Tamir Gonen

This review introduces the development and scope of MicroED, from small molecules and peptides to proteins and larger complexes. It explains how nanocrystalline samples extend crystallographic opportunities and summarizes the method’s trajectory. Its value for pharmaceutical materials is conceptual orientation; readers should use dedicated API studies to evaluate solid-form identification and industrial performance.

MicroED structure determination
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DOI: 10.1146/annurev-biochem-081720-020121

Original research
RSC Advances

Selecting a stable solid form of remdesivir using microcrystal electron diffraction and crystal structure prediction

Sivakumar Sekharan; Xuetao Liu; Zhuocen Yang et al.

This study combined MicroED with crystal structure prediction to support solid-form selection for remdesivir. Experimentally determined structural information was evaluated alongside computational crystal-energy analysis, demonstrating a joint experimental and modeling approach when conventional large-crystal growth is difficult. The work concerns solid-state characterization and selection, not a new assessment of antiviral efficacy or clinical performance.

MicroED structure determinationPharmaceutical solid state
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DOI: 10.1039/d1ra03100g

Original research
Journal of the American Chemical Society

Structure Revision of the Lomaiviticins

Lee Joon Kim; Mengzhao Xue; Xin Li et al.

MicroED analysis of lomaiviticin C prompted revision of its molecular connectivity and stereochemical assignments. High-field NMR and computational analysis supported the revised interpretation, with implications for related lomaiviticins. This is a natural-product structure-elucidation landmark rather than a pharmaceutical-polymorph study, demonstrating the value of complementary methods when complex, sparsely protonated molecules resist confident NMR assignment.

MicroED structure determination
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DOI: 10.1021/jacs.1c01729

Reviews & perspectives
Drug Discovery Today: Technologies

Microcrystal electron diffraction in macromolecular and pharmaceutical structure determination

Max T. B. Clabbers; Hongyi Xu

Clabbers and Xu review the properties of electron diffraction and early MicroED developments relevant to pharmaceutical chemistry and structural biology. The discussion spans small-molecule structure determination, fragment screening, and structure-guided discovery. It is a historical perspective on opportunities and limitations, rather than new experimental proof of performance across a pharmaceutical sample collection.

MicroED structure determination
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DOI: 10.1016/j.ddtec.2020.12.002

Original research
CrystEngComm

Structural analysis of metastable pharmaceutical loratadine form II, by 3D electron diffraction and DFT+D energy minimisation

Grahame R. Woollam; Partha P. Das; Enrico Mugnaioli; Iryna Andrusenko; Athanassios S. Galanis; Jacco van de Streek; Stavros Nicolopoulos; Mauro Gemmi; Trixie Wagner

Researchers combined room-temperature, limited-resolution three-dimensional electron diffraction with density-functional energy minimization to determine metastable loratadine Form II. Direct methods were insufficient because of resolution, disorder, and possible beam-induced amorphization. Simulated annealing generated candidate models, and computational validation selected the correct structure, illustrating a complementary experimental and computational workflow for challenging pharmaceutical polymorphs.

MicroED structure determinationPharmaceutical solid state
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DOI: 10.1039/d0ce01216e

Reviews & perspectives
Natural Product Reports

MicroED in natural product and small molecule research

Emma Danelius; Steve Halaby; Wilfred A. van der Donk; Tamir Gonen

Covering work from 2013 through 2020, this highlight reviews how MicroED expanded from protein crystallography into natural products and small organic molecules. It discusses examples obtained from extremely small crystals and outlines progress in specimen handling, data collection, and structural analysis. The article offers historical context and practical possibilities, not a prospective pharmaceutical success-rate benchmark.

MicroED structure determination
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DOI: 10.1039/d0np00035c

Methods
IUCrJ

Polymorph evolution during crystal growth studied by 3D electron diffraction

Edward T. Broadhurst; Hongyi Xu; Max T. B. Clabbers; Molly Lightowler; Fabio Nudelman; Xiaodong Zou; Simon Parsons

Combining cryogenic specimen preparation with three-dimensional electron diffraction, researchers followed glycine crystallization from water. Different samples captured the sequential appearance of its three ambient-pressure polymorphs, including a short-lived beta form before alpha became dominant. Structures could be obtained from very small crystallites, demonstrating how diffraction can reveal phases missed by slower bulk measurements.

MicroED structure determinationPharmaceutical solid state
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DOI: 10.1107/s2052252519016105

Reviews & perspectives
ACS Central Science

3D Electron Diffraction: The Nanocrystallography Revolution

Mauro Gemmi; Enrico Mugnaioli; Tatiana E. Gorelik; Ute Kolb; Lukas Palatinus; Philippe Boullay; Sven Hovmöller; Jan Pieter Abrahams

This outlook places three-dimensional electron diffraction within the wider development of nanocrystallography. It discusses acquisition and analysis approaches, the treatment of diffraction from very small crystals, and applications spanning organic, inorganic, and biological materials. Pharmaceutical examples help connect the methodological landscape with molecular crystal analysis, while the article remains a synthesis rather than a new API validation study.

MicroED structure determination
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DOI: 10.1021/acscentsci.9b00394

Original research
Angewandte Chemie International Edition

The Crystal Structure of Orthocetamol Solved by 3D Electron Diffraction

Iryna Andrusenko; Victoria Hamilton; Enrico Mugnaioli; Arianna Lanza; Charlie Hall; Jason Potticary; Simon R. Hall; Mauro Gemmi

Researchers solved the previously unknown crystal structure of orthocetamol, a pharmaceutical compound that had not yielded single crystals suitable for X-ray diffraction. The approach combined low-dose three-dimensional electron-diffraction acquisition with a single-electron detector. The case illustrates structure determination from challenging small crystals rather than requiring successful growth of larger specimens first.

MicroED structure determinationPharmaceutical solid state
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DOI: 10.1002/anie.201904564

Original research
Science

Electron diffraction determines molecular absolute configuration in a pharmaceutical nanocrystal

Petr Brázda; Lukáš Palatinus; Martin Babor

A complete structure analysis of a sofosbuvir–L-proline pharmaceutical cocrystal used electron diffraction from a highly beam-sensitive nanocrystal. Collecting data at multiple positions and using improved intensity extraction enabled structure solution. Dynamical diffraction effects then distinguished the absolute structure despite the sample containing light atoms, establishing an important route to stereochemical assignment.

MicroED structure determinationPharmaceutical solid state
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DOI: 10.1126/science.aaw2560

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