Multiwavelength Anomalous Diffraction at High X-Ray Intensity
Open accessAbstract
The multiwavelength anomalous diffraction (MAD) method is used to determine phase information in x-ray crystallography by employing anomalous scattering from heavy atoms. X-ray free-electron lasers (FELs) show promise for revealing the structure of single molecules or nanocrystals, but the phase problem remains largely unsolved. Because of the ultrabrightness of x-ray FEL, samples experience severe electronic radiation damage, especially to heavy atoms, which hinders direct implementation of MAD with x-ray FELs. Here, we propose a generalized version of MAD phasing at high x-ray intensity. We demonstrate the existence of a Karle-Hendrickson-type equation in the high-intensity regime and calculate relevant coefficients with detailed electronic damage dynamics of heavy atoms. The present method offers a potential for ab initio structural determination in femtosecond x-ray nanocrystallography.
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This heavy-atom effect is observable in x-ray diffraction patterns from biological objects containing sulfur, selenium, iodine atoms or heavy metal centers, and can be exploited for phasing of diffraction data.
“This is observable in the x-ray diffraction patterns from biological objects containing, e.g., sulfur, selenium, and iodine atoms [84], or heavy metal centers, and can be exploited for phasing of the acquired diffraction data [85].”
From Roadmap of ultrafast x-ray atomic and molecular physics (2018) · cites this paper as [85]
It is expected, based on isolated-atom calculations, that anomalous-diffraction effects connected to higher-Z atoms provide a clean solution to the crystallographic phase problem, even at high x-ray intensity [85].
“It is expected, based on isolated-atom calculations, that such effects provide a clean solution to the crystallographic phase problem, even at high x-ray intensity [85].”
From Roadmap of ultrafast x-ray atomic and molecular physics (2018) · cites this paper as [85]
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Roadmap of ultrafast x-ray atomic and molecular physics
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Self-citation
- Authors
- Son, S.-K., Chapman, H. N., & Santra, R.
- Affiliations
- Deutsches Elektronen-Synchrotron DESY (DE)
- Universität Hamburg (DE)
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2011-11-14
- Volume
- 107
- Issue
- 21
- Pages
- 218102-218102
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2043208900
- Cited by
- 120
- References
- 33
- Citations by year
- 2026: 1 · 2025: 4 · 2024: 3 · 2023: 5 · 2022: 1 · 2021: 7 · 2020: 7 · 2019: 5 · 2018: 6 · 2017: 12 · 2016: 16 · 2015: 22 · 2014: 14 · 2013: 15 · 2012: 2
- FWCI
- 4.87
- Type
- journal article
- Language
- en
- Open access
- green
- arxiv.org
- Locations
- Physical Review Letters (publishedVersion)
- arXiv (Cornell University) (publishedVersion)
- PubMed (publishedVersion)
- Desy publication database (The Deutsches Elektronen-Synchrotron) (submittedVersion, other-oa)
- arXiv (Cornell University)
- DESY Publication Database (PUBDB) (Deutsches Elektronen-Synchrotron)
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Enzyme Structure and Function
- Physical Sciences › Physics and Astronomy › Radiation › Advanced X-ray Imaging Techniques
- Physical Sciences › Materials Science › Materials Chemistry › X-ray Diffraction in Crystallography
- Keywords
- multiwavelength anomalous diffraction, phase determination, X-ray free-electron laser, heavy atoms, resonant scattering, ab initio structure determination, femtosecond X-ray diffraction
- MeSH terms
- Time Factors, X-Ray Diffraction, Photons
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