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Protein energy landscapes determined by five-dimensional crystallography
Marius Schmidt1, Vukica Srajer, Robert Henning
1Physics Department, University of Wisconsin-Milwaukee, Milwaukee, Wisconsin, USA.
Acta Crystallographica. Section D, Biological Crystallography
|December 7, 2013
Summary
This study shows how five-dimensional crystallography, incorporating temperature, can determine activation energy barriers. This method links molecular structures to activation barriers, revealing energy landscapes for catalyzed reactions.
Area of Science:
- Biophysics
- Structural Biology
- Biochemistry
Background:
- Free-energy landscapes govern enzymatic reaction progress.
- Time-resolved macromolecular crystallography integrates kinetics and structure determination using X-ray data.
Purpose of the Study:
- To demonstrate the determination of activation energy barriers using five-dimensional crystallography.
- To link molecular structures directly with activation barriers for mechanistic insights.
Main Methods:
- Utilized five-dimensional crystallography with space, time, and temperature as variables.
- Analyzed time-series crystallographic data across 14 temperature settings.
Main Results:
- Successfully determined activation energy barriers solely from five-dimensional crystallography data.
- Quantified entropy and enthalpy contributions to activation barriers.
- Established a direct link between molecular structures and activation barriers.
Conclusions:
- Five-dimensional crystallography advances X-ray structure determination to mapping energy landscapes.
- This approach provides structural insights into the nature of activation barriers in catalyzed reactions.
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