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Title: Protein energy landscapes determined by five-dimensional crystallography

Barriers of activation within the photocycle of a photoactive protein were extracted from comprehensive time courses of time resolved crystallographic data collected at multiple temperature settings. 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.
Authors:
 [1] ; ;  [2] ;  [3] ;  [4] ; ; ;  [1]
  1. University of Wisconsin-Milwaukee, Milwaukee, Wisconsin (United States)
  2. The University of Chicago, Chicago, Illinois (United States)
  3. Institute for Basic Science, Daejeon 305-701 (Korea, Republic of)
  4. (Korea, Republic of)
Publication Date:
OSTI Identifier:
22347807
Resource Type:
Journal Article
Resource Relation:
Journal Name: Acta Crystallographica. Section D: Biological Crystallography; Journal Volume: 69; Journal Issue: Pt 12; Other Information: PMCID: PMC3852658; PMID: 24311594; PUBLISHER-ID: dw5067; OAI: oai:pubmedcentral.nih.gov:3852658; Copyright (c) Schmidt et al. 2013; This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
Denmark
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CRYSTALLOGRAPHY; CRYSTALS; DRUGS; ENTHALPY; ENTROPY; FREE ENERGY; KINETICS; LASERS; MOLECULAR STRUCTURE; PULSES; SCATTERING; TRANSIENTS