Generalized X-ray and neutron crystallographic analysis: More accurate and complete structures for biological macromolecules

Paul D. Adams, Marat Mustyakimov, Pavel V. Afonine, Paul Langan

Research output: Contribution to journalArticlepeer-review

139 Scopus citations

Abstract

X-ray and neutron crystallographic techniques provide complementary information on the structure and function of biological macromolecules. X-ray and neutron (XN) crystallo-graphic data have been combined in a joint structure-refinement procedure that has been developed using recent advances in modern computational methodologies, including cross-validated maximum-likelihood target functions with gradient-based optimization and simulated annealing. The XN approach for complete (including hydrogen) macromolecular structure analysis provides more accurate and complete structures, as demonstrated for diisopropyl fluorophosphatase, photoactive yellow protein and human aldose reductase. Furthermore, this method has several practical advantages, including the easier determination of the orientation of water molecules, hydroxyl groups and some amino-acid side chains.

Original languageEnglish
Pages (from-to)567-573
Number of pages7
JournalActa Crystallographica Section D: Biological Crystallography
Volume65
Issue number6
DOIs
StatePublished - May 15 2009
Externally publishedYes

Funding

FundersFunder number
National Institute of General Medical SciencesR01GM071939

    Keywords

    • Joint X-ray and neutron crystallography
    • Structure refinement

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