Acta Crystallographica Section D

Biological Crystallography

Volume 69, Part 12 (December 2013)

research papers

Acta Cryst. (2013). D69, 2534-2542    [ doi:10.1107/S0907444913025997 ]

Protein energy landscapes determined by five-dimensional crystallography

M. Schmidt, V. Srajer, R. Henning, H. Ihee, N. Purwar, J. Tenboer and S. Tripathi

Abstract: Free-energy landscapes decisively determine the progress of enzymatically catalyzed reactions [Cornish-Bowden (2012), Fundamentals of Enzyme Kinetics, 4th ed.]. Time-resolved macromolecular crystallography unifies transient-state kinetics with structure determination [Moffat (2001), Chem. Rev. 101, 1569-1581; Schmidt et al. (2005), Methods Mol. Biol. 305, 115-154; Schmidt (2008), Ultrashort Laser Pulses in Medicine and Biology] because both can be determined from the same set of X-ray data. Here, it is demonstrated how barriers of activation can be determined solely from five-dimensional crystallo­graphy, where in addition to space and time, temperature is a variable as well [Schmidt et al. (2010), Acta Cryst. A66, 198-206]. Directly linking molecular structures with barriers of activation between them allows insight into the structural nature of the barrier to be gained. Comprehensive time series of crystallo­graphic data at 14 different temperature settings were analyzed and the entropy and enthalpy contributions to the barriers of activation were determined. One hundred years after the discovery of X-ray scattering, these results advance X-ray structure determination to a new frontier: the determination of energy landscapes.

Keywords: five-dimensional crystallography; time-resolved crystallography; time-resolved microspectrophotometry; chemical kinetics; photoactive yellow protein.

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[ doi:10.1107/S0907444913025997/dw5067sup1.pdf ]
Detailed methods, absorption spectra and results from the SVD and kinetic analyses at all 14 temperature settings (Figs. S1-S3).


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