Staff Publications


BioCARS staff members, together with users, contribute actively to dissemination of important scientific results based on the research conducted at the BioCARS facility. The major forms of dissemination are publications and participation at national and international conferences and workshops.



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  1. Berntsson, O., Diensthuber, R. P., Panman, M. R., Björling, A., Hughes, A. J., Henry, L., Niebling, S., Newby, G., Liebi, M., Menzel, A., Henning, R., Kosheleva, I., Möglich, A., and Westenhoff, S.
    Time-Resolved X-Ray Solution Scattering Reveals the Structural Photoactivation of a Light-Oxygen-Voltage Photoreceptor.
    Structure 25, 933–938.e3 (2017)
  2. Kelly, B. G., Loether, A. B., DiChiara, A. D., Henning, R. W., DeCamp, M. F., and Unruh, K. M.
    Lattice parameter evolution in Pt nanoparticles during photo-thermally induced sintering and grain growth.
    Journal of Physics and Chemistry of Solids 108, 104–108 (2017)
  3. Kelly, B. G., Loether, A., Unruh, K. M., DeCamp, M. F., and DiChiara, A. D. 
    X-ray diffraction study of laser-driven solid-state diffusional mixing and new phase formation in Ni-Pt multilayers.
    Phys. Rev. B 95, 064301 (2017)
  4. Sinha, K., Zhang, Y., Jiang, X., Wang, H., Wang, X., Zhang, X., Ryan, P. J., Kim, J.-W., Bowlan, J., Yarotski, D. A., Li, Y., DiChiara, A. D., Cheng, X., Wu, X., and Xu, X.
    Effects of biaxial strain on the improper multiferroicity in h−LuFeO3 films studied using the restrained thermal expansion method.
    Phys. Rev. B 95, 094110 (2017


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  1. Bertoni, R., Lorenc, M., Graber, T., Henning, R., Moffat, K., Létard, J.-F., and Collet, E.
    Cooperative elastic switching vs. laser heating in [Fe(phen) 2 (NCS) 2 ] spin-crossover crystals excited by a laser pulse.
    CrystEngComm 18, 7269–7275 (2016)

  2. Björling, A., Berntsson, O., Lehtivuori, H., Takala, H., Hughes, A. J., Panman, M., Hoernke, M., Niebling, S., Henry, L., Henning, R., Kosheleva, I., Chukharev, V., Tkachenko, N. V., Menzel, A., Newby, G., Khakhulin, D., Wulff, M., Ihalainen, J. A., and Westenhoff, S. (2016)
    tructural photoactivation of a full-length bacterial phytochrome
    Science Advances 2, e1600920 (2016)

  3. Cho, H. S., Schotte, F., Dashdorj, N., Kyndt, J., Henning, R., and Anfinrud, P. A.
    Picosecond Photobiology: Watching a Signaling Protein Function in Real Time via Time-Resolved Small- and Wide-Angle X-ray Scattering.
    Journal of the American Chemical Society 138, 8815–8823 (2016)

  4. Hekstra, D. R., White, K. I., Socolich, M. A., Henning, R. W., Šrajer, V., and Ranganathan, R.
    Electric-field-stimulated protein mechanics.
    Nature 540, 400–405 (2016)
  5. Jiang, X., Lu, H., Yin, Y., Zhang, X., Wang, X., Yu, L., Ahmadi, Z., Costa, P. S., DiChiara, A. D., Cheng, X., Gruverman, A., Enders, A., and Xu, X.
    Room temperature ferroelectricity in continuous croconic acid thin films.
    Applied Physics Letters 109, 102902 (2016)

  6. Kim, T. W., Yang, C., Kim, Y., Kim, J. G., Kim, J., Jung, Y. O., Jun, S., Lee, S. J., Park, S., Kosheleva, I., Henning, R., van Thor, J. J., and Ihee, H.
    Combined probes of X-ray scattering and optical spectroscopy reveal how global conformational change is temporally and spatially linked to local structural perturbation in photoactive yellow protein.
    Phys. Chem. Chem. Phys. 18, 8911–8919 (2016)

  7. Loether, A., Adams, B. W., DiCharia, A., Gao, Y., Henning, R., Walko, D. A., and DeCamp, M. F.
    Pump–probe spectrometer for measuring x-ray induced strain.
    Optics Letters 41, 1977 (2016)

  8. Pande, K., Hutchison, C. D. M., Groenhof, G., Aquila, A., Robinson, J. S., Tenboer, J., Basu, S., Boutet, S., DePonte, D. P., Liang, M., White, T. A., Zatsepin, N. A., Yefanov, O., Morozov, D., Oberthuer, D., Gati, C., Subramanian, G., James, D., Zhao, Y., Koralek, J., Brayshaw, J., Kupitz, C., Conrad, C., Roy-Chowdhury, S., Coe, J. D., Metz, M., Xavier, P. L., Grant, T. D., Koglin, J. E., Ketawala, G., Fromme, R., Šrajer, V., Henning, R., Spence, J. C. H., Ourmazd, A., Schwander, P., Weierstall, U., Frank, M., Fromme, P., Barty, A., Chapman, H. N., Moffat, K., Thor, J. J. van, and Schmidt, M.
    Femtosecond structural dynamics drives the trans/cis isomerization in photoactive yellow protein.
    Science 352, 725–729 (2016)


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  1. Kaucikas, M., Fitzpatrick, A., Bryan, E., Struve, A., Henning, R., Kosheleva, I., Srajer, V., Groenhof, G., and Van Thor, J. J.
    Room temperature crystal structure of the fast switching M159T mutant of the fluorescent protein dronpa. 
    Proteins 83, 397–402 (2015)
  2. Marino, A., Cointe, M. B.-L., Lorenc, M., Toupet, L., Henning, R., DiChiara, A. D., Moffat, K., Bréfuel, N., and Collet, E.
    Out-of-equilibrium dynamics of photoexcited spin-state concentration waves. 
    Faraday Discuss. 177, 363–379 (2015)
  3. Pawate, A. S., Šrajer, V., Schieferstein, J., Guha, S., Henning, R., Kosheleva, I., Schmidt, M., Ren, Z., Kenis, P. J. A., and Perry, S. L. (2015)
    Towards time-resolved serial crystallography in a microfluidic device. 
    Acta Crystallographica Section F Structural Biology Communications 71, 823–830 (2015)
  4. Yang, X., Stojković, E. A., Ozarowski, W. B., Kuk, J., Davydova, E., and Moffat, K.
    Light Signaling Mechanism of Two Tandem Bacteriophytochromes. 
    Structure 23, 1179–1189 (2015)


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  1. Arnlund, D., Johansson, L. C., Wickstrand, C., Barty, A., Williams, G. J., Malmerberg, E., Davidsson, J., Milathianaki, D., DePonte, D. P., Shoeman, R. L., Wang, D., James, D., Katona, G., Westenhoff, S., White, T. A., Aquila, A., Bari, S., Berntsen, P., Bogan, M., van Driel, T. B., Doak, R. B., Kjær, K. S., Frank, M., Fromme, R., Grotjohann, I., Henning, R., Hunter, M. S., Kirian, R. A., Kosheleva, I., Kupitz, C., Liang, M., Martin, A. V., Nielsen, M. M., Messerschmidt, M., Seibert, M. M., Sjöhamn, J., Stellato, F., Weierstall, U., Zatsepin, N. A., Spence, J. C. H., Fromme, P., Schlichting, I., Boutet, S., Groenhof, G., Chapman, H. N., and Neutze, R.
    Visualizing a protein quake with time-resolved X-ray scattering at a free-electron laser.
    Nat Meth 11, 923–926 (2014)
  2. Jarzembska, K. N., Kamiński, R., Fournier, B., Trzop, E., Sokolow, J. D., Henning, R., Chen, Y., and Coppens, P.
    Shedding Light on the Photochemistry of Coinage-Metal Phosphorescent Materials: A Time-Resolved Laue Diffraction Study of an AgI–CuI Tetranuclear Complex. 
    Inorg. Chem. 53, 10594–10601 (2014)
  3. Jung, Y. O., Lee, J. H., Kim, J., Schmidt, M., Moffat, K., Šrajer, V., and Ihee, H.
    Reply to “Contradictions in X-ray structures of intermediates in the photocycle of photoactive yellow protein”.
    Nat Chem 6, 259–260 (2014)
  4. Keith Moffat
    Time-resolved crystallography and protein design: signalling photoreceptors and optogenetics.
    Phil. Trans. R. Soc. B 369, 20130568 (2014)
  5. Perry, S. L., Guha, S., Pawate, A. S., Henning, R., Kosheleva, I., Srajer, V., Kenis, P. J. A., and Ren, Z.
    In Situ Serial Laue Diffraction on a Microfluidic Crystallization Device
    Journal of Applied Crystallography 47, 1975-1982 (2014)
  6. Takala, H., Björling, A., Berntsson, O., Lehtivuori, H., Niebling, S., Hoernke, M., Kosheleva, I., Henning, R., Menzel, A., Ihalainen, J. A., and Westenhoff, S.
    Signal amplification and transduction in phytochrome photosensors.
    Nature 509, 245–248 (2014)
  7. Tenboer, J., Basu, S., Zatsepin, N., Pande, K., Milathianaki, D., Frank, M., Hunter, M., Boutet, S., Williams, G. J., Koglin, J. E., Oberthuer, D., Heymann, M., Kupitz, C., Conrad, C., Coe, J., Roy-Chowdhury, S., Weierstall, U., James, D., Wang, D., Grant, T., Barty, A., Yefanov, O., Scales, J., Gati, C., Seuring, C., Srajer, V., Henning, R., Schwander, P., Fromme, R., Ourmazd, A., Moffat, K., Thor, J. J. V., Spence, J. C. H., Fromme, P., Chapman, H. N., and Schmidt, M.
    Time-resolved serial crystallography captures high-resolution intermediates of photoactive yellow protein.
    Science 346, 1242–1246 (2014)
  8. V. Šrajer
    Time-resolved Macromolecular Crystallography in Practice at BioCARS, Advanced Photon Source: From Data Collection to Structures of Intermediates
    Published in “The Future of Dynamic Structural Science, NATO Science for Peace and Security Series A: Chemistry and Biology”
    (J.A.K. Howard, et al, Eds.), Springer Science+Business Media Dordrecht, Chapter 17, pp. 237-251 (2014)

    (The final publication is available here
  9. van Thor, J. J., Warren, M. M., Lincoln, C. N., Chollet, M., Lemke, H. T., Fritz, D. M., Schmidt, M., Tenboer, J., Ren, Z., Srajer, V., Moffat, K., and Graber, T.
    Signal to noise considerations for single crystal femtosecond time resolved crystallography of the Photoactive Yellow Protein.
    Faraday Discuss. 171, 439–455 (2014)


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  1. J.Chen, M. Trigo, S. Fahy, E. D. Murray, Y. M. Sheu, T. Graber, R. Henning, Y. J. Chien, C. Uher, and D. A. Reis
    Time- and momentum-resolved probe of heat transport in photo-excited bismuth
    Appl. Phys. Lett. 102, 181903 (May 2013)
  2. Davis, K. M., Kosheleva, I., Henning, R. W., Seidler, G. T., and Pushkar, Y.
    Kinetic Modeling of the X-ray-Induced Damage to a Metalloprotein
    J. Phys. Chem. B 117, 9161–9169 (2013)
  3. Halavaty, A. S., and Moffat, K. (2013)
    Coiled-coil dimerization of the LOV2 domain of the blue-light photoreceptor phototropin 1 from Arabidopsis thaliana
    Acta Crystallographica Section F Structural Biology and Crystallization Communications 69, 1316–1321
  4. Jenkins, J. E., Sampath, S., Butler, E., Kim, J., Henning, R. W., Holland, G. P., and Yarger, J. L.
    Characterizing the Secondary Protein Structure of Black Widow Dragline Silk Using Solid-State NMR and X-ray Diffraction
     14, 3472–3483 (2013)
  5. Yang Ouk Jung, Jae Hyuk Lee, Joonghan Kim, Marius Schmidt, Keith Moffat, Vukica Srajer, and Hyotcherl Ihee
    Volume-conserving trans-cis isomerization pathways in photoactive yellow protein visualized by picosecond X-ray crystallography.
    Nat. Chem. 5, 212 (March 2013)
  6. Ren, Z. (2013)
    Reaction Trajectory Revealed by a Joint Analysis of Protein Data Bank
    PLoS ONE 8, e77141
  7. Ren, Z. (2013)
    Reverse Engineering the Cooperative Machinery of Human Hemoglobin
    PLoS ONE 8, e77363
  8. Zhong Ren, Peter W. Y. Chan, Keith Moffat, Emil F. Pai, William E. Royer, Jr., Vukica Srajer and Xiaojing Yang
    Resolution of structural heterogeneity in dynamic crystallography
    Acta Cryst. D69 (2013)
  9. Schmidt, M., Srajer, V., Henning, R., Ihee, H., Purwar, N., Tenboer, J., and Tripathi, S. (2013)
    Protein energy landscapes determined by five-dimensional crystallography.
    Acta Crystallographica Section D Biological Crystallography 69, 2534–2542
  10. Zhao J., Srajer V., and Franzen S.
    Functional consequences of the open distal pocket of dehaloperoxidase-hemoglobin observed by time-resolved X-ray crystallography
    Biochemistry 52 (45), 7943-7950 (2013)


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  1. Eric Collet, Nicolas Moisan, Chérif Baldé, Roman Bertoni, Elzbieta Trzop, Claire Laulhé, Maciej Lorenc, Marina Servol, Hervé Cailleau, Antoine Tissot, Marie-Laure Boillot, Timothy Graber, Robert Henning, Philip Coppens, Marylise Buron-Le Cointe
    Ultrafast spin-state photoswitching in a crystal and slower consecutive processes investigated by femtosecond optical spectroscopy and picosecond X-ray diffraction.
    Phys. Chem. Chem. Phys. 14 (18), 6185-6192
  2. S.M. Durbin, T. Clevenger, T. Graber, R. Henning
    X-ray pump optical probe cross-correlation study of GaAs
    Nat. Photonics 6, 111-114 (2012)
  3. Anna Makal, Jason Benedict, Elzbieta Trzop, Jesse Sokolow, Bertrand Fournier, Yang Chen, Jarosław A. Kalinowski, Tim Graber, Robert Henning, Philip Coppens
    Restricted Photochemistry in the Molecular Solid State: Structural Changes on Photoexcitation of Cu(I) Phenanthroline Metal-to-Ligand Charge Transfer (MLCT) Complexes by Time-Resolved Diffraction
    J. Phys. Chem. A 116 (13), 3359-3365 (2012)
  4. R. Neutze, K. Moffat
    Time-resolved structural studies at synchrotrons and X-ray free electron lasers: opportunities and challenges
    Curr. Opin. Struct. Biol. 22, 651–659 (2012)
  5. Zhong Ren, Vukica Srajer, James E. Knapp, William E. Royer, Jr.
    Cooperative macromolecular device revealed by meta-analysis of static and time-resolved structures
    Proc. Natl. Acad. Sci. USA 109 (1), 107-112 (2012)
  6. Sujatha Sampath, Thomas Isdebski, Janelle E. Jenkins, Joel V. Ayon, Robert W. Henning, Joseph P.R.O. Orgel, Olga Antipoa, Jeffery L. Yarger
    X-ray diffraction study of nanocrystalline and amorphous structure within major and minor ampullate dragline spider silks
    Soft Matter 8 (25), 2713-2722 (2012)
  7. M. Schmidt, V. Srajer, N. Purwar, S. Tripathi
    The kinetic dose limit in room-temperature time-resolved macromolecular crystallography
    J. Synchrotron Rad. 19 (2), 264-273 (2012)
  8. F. Schotte, H.S. Cho, V.R.I. Kaila, H. Kamikubo, N. Dashdorj, E.R. Henry, T.J. Graber, R. Henning, M. Wulff, G. Hummer, M. Kataoka, P.A. Anfinrud
    Watching a signaling protein function in real time via 100-ps time-resolved Laue crystallography
    PNAS 109, 19256–19261 (2012)
  9. Florence Teulé, Bennett Addison, Alyssa R. Cooper, Joel Ayon, Robert W. Henning, Chris J. Benmore, Gregory P. Holland, Jeffery L. Yarger, Randolph V. Lewis
    Combining flagelliform and dragline spider silk motifs to produce tunable synthetic biopolymer fibers
    Biopolymers 97 (6), 418-431 (2012)
  10. Shailesh Tripathi, Vukica Šrajer, Namrta Purwar, Robert Henning, Marius Schmidt
    pH Dependence of the Photoactive Yellow Protein Photocycle Investigated by Time-Resolved Crystallography
    Biophys. J. 102 (2), 325-332 (2012)
  11. Matthew Youngblut, Evan T. Judd, Vukica Srajer, Bilal Sayyed, Tyler Goelzer, Sean J. Elliott, Marius Schmidt, A. Andrew Pacheco
    Laue crystal structure of Shewanella oneidensis cytochrome c nitrite reductase from a high-yield expression system
    J. Biol. Inorg. Chem. 17 (4), 647-662 (2012)


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  1. Benedict, J.B., A. Makal, J.D. Sokolow, E. Trzop, S. Scheins, R. Henning, T. Graber, P. Coppens
    Time-resolved Laue diffraction of excited species at atomic resolution: 100 ps single-pulse diffraction of the excited state of the organometalic complex Rh2(µ-PNP)2(PNP)2 BPh4
    Chem. Commun. 47 1704-1706 (2011)
  2. Graber, T., P. Anfinrud, H. Brewer, Y-S Chen, H-S Cho, N. Dashdorj, R.W. Henning, I. Kosheleva, G. Macha, M. Meron, R. Pahl, Z. Ren, S. Ruan, F. Schotte, V. Šrajer, P.J. Viccaro, F. Westferro, K. Moffat
    BioCARS: A Synchrotron Resource for Time-Resolved X-ray Science
    J. Synchrotron Rad. 18 658-670 (2011)
  3. Konstantin S. Kostov and Keith Moffat
    Cluster Analysis of Time-Dependent Crystallographic Data: Direct Identification of Time-Independent Structural Intermediates
    Biophysical Journal 100 (2) 440-449 (2011)
  4. Toellner, T.S., E.E. Alp, T. Graber, R.W. Henning, S.D. Shastri, G. Shenoy, W. Sturhahn
    Synchrotron Mössbauer spectroscopy using high-speed shutters
    J. Synchrotron Rad. 18 (2) 183-188 (2011)
  5. Xiaojing Yang, Zhong Ren, Jane Kuk, Keith Moffat
    Temperature-scan cryocrystallography reveals reaction intermediates in bacteriophystochrome
    Nature 479 428-432 (2011)


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  1. Cho, Hyun Sun, Naranbaatar Dashdorj, Friedrich Schotte, Timothy Graber, Robert Henning, Philip Anfinrud
    Protein structural dynamics in solution unveiled via 100-ps time-resolved x-ray scattering
    PNAS 107 7281-7286 (2010)
  2. Coppens, Philip, Jason Benedict, Marc Messerschmidt, Irina Novozhilova, Tim Graber, Yu-Sheng Chen, Ivan Vorontsov, Stephan Scheinsa, Shao-Liang Zheng
    Time-resolved synchrotron diffraction and theoretical studies of very short-lived photo-induced molecular species
    Acta Cryst. A66 179-188 (2010)
  3. Kaminski, R., T. Graber, J.B. Benedict, R. Henning, Y.-S Chen, S. Scheins, M. Messerschmidt, P. Coppens
    Optimizing the accuracy and precision of the single-pulse Laue technique for synchrotron photo-crystallography
    J. Synchrotron Rad. 17 (4) 479-485 (2010)
  4. Möglich, A., Ayers, R.A. and Moffat, K.
    Addition at the Molecular Level: Signal Integration in Designed Per-ARNT-Sim Receptor Proteins
    J. Mol. Biol. 400, 477-86 (2010)
  5. Möglich, A. and Moffat, K.
    Engineered Photoreceptors as Novel Optogenetic Tools
    Photochem. Photobiol. Sci. 9, 1286-1300 (2010)
  6. Möglich, A., Yang, X., Ayers, R.A. and Moffat, K.
    Structure and Function of Plant Photoreceptors
    Ann. Rev. Plant Biol. 61, 21-47 (2010)
  7. M. Schmidt, T. Graber, R. Henning, V. Srajer
    Five-dimensional crystallography
    Acta Cryst. A66 198-206 (2010)
  8. Toh, K.C., Stojkovic, E.A., van Stokkum, I.H.M., Moffat, K. and Kennis, J.T.M.
    Proton Transfer and Hydrogen Bond Interactions Determine Fluorescence Quantum Yield and Photochemical Efficiency of Bacteriophytochrome
    Proc. Natl. Acad. Sci. USA. 107, 9170-5 (2010)
  9. Trigo, M., J. Chen, V.H. Vishwanath, Y.M. Sheu, T. Graber, R. Henning, D.A. Reis
    Imaging nonequilibrium atomic vibrations with x-ray diffuse scattering
    Phys. Rev. B 82 (23) 235205 (2010)


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  1. Knapp, J.E., R. Pahl, J. Cohen, J.C. Nichols, K. Schulten, Q.H. Gibson, V. Srajer, W.E. Royer Jr
    Ligand migration and cavities within scapharca dimeric HbI: Studies by time-resolved crystallography, Xe binding and computational analysis
    Structure 17 (11), 1494-1504 (2009)
  2. Möglich, A., R.A. Ayers, K. Moffat
    Design and signaling mechanism of light-regulated histidine kinases
    Journal of Molecular Biology 385 (5), 1433-1444 (2009)
  3. Möglich, A., R.A. Ayers, K. Moffat
    Structure and Signaling Mechanism of Per-ARNT-Sim Domains
    Structure 17 (10), 1282-1294 (2009)
  4. X. Yang, J. Kuk, K. Moffat
    Conformational differences between the Pfr and Pr states in Pseudomonas aeruginosa bacteriophytochrome
    PNAS 106, 15639-15644 (2009)


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  1. R.A. Ayers, K. Moffat
    Changes in quaternary structure in the signaling mechanisms of PAS domains
    Biochemistry (Wash.) 2008; 47(46): 12078-12086
  2. Gabrysch, M., E. Marklund, J. Hajdu, D. J. Twitchen, J. Rudati, A. M. Lindenberg, C. Caleman, R. W. Falcone, T. Tschentscher, K. Moffat, P. H. Bucksbaum, J. Als-Nielsen, A. J. Nelson, D. P. Siddons, P. J. Emma, P. Krejcik, H. Schlarb, J. Arthur, S. Brennan, J. Hastings, and J. Isberg
    Formation of secondary electron cascades in single-crystalline plasma-deposited diamond upon exposure to femtosecond x-ray pulses
    J. Appl. Phys. 2008; 103: 064909
  3. Lindenberg, A., S. Engemann, K. Gaffney, K. Sokolowski-Tinten, J. Larsson, P. Hillyard, D. Reis, D. Fritz, J. Arthur, R. Akre, M. George, A. Deb, P. Bucksbaum, J. Hajdu, D. Meyer, M. Nicoul, C. Blome, Th. Tschentscher, A. Cavalieri, R. Falcone, S. Lee, R. Pahl, J. Rudati, P. Fuoss, A. Nelson, P. Krejcik, D. Siddons, P. Lorazo, and J. Hastings
    X-Ray diffuse scattering measurements of nucleation dynamics at femtosecond resolution
    Phys Rev Lett. 2008; 100: 135502
  4. Srajer, Vukica, and William E. Royer Jr.
    Time-resolved x-ray crystallography of heme proteins
    Methods Enzymol. 2008; 437: 379-395
  5. Strickland, Devin, Keith Moffat, and Tobin R. Sosnick
    Light-activated DNA binding in a designed allosteric protein
    PNAS, 2008; 105: 10709-10714
  6. Yang, Xiaojing, Jane Kuk, Keith Moffat
    Crystal structure of Pseudomonas aeruginosa bacteriophytochrome: Photoconversion and signal transduction
    PNAS 105 14715-14720 (2008)


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  1. Chinte U., B. Shah, Y.S. Chen, A.A. Pinkerton, C.A. Schall, B.L. Hanson
    Cryogenic (<20 K) helium cooling mitigates radiation damage to protein crystals.
    Acta Cryst. 2007; D63(4): 486-492
  2. Chiua, W., K. Moffat
    Biophysical methods: structure, dynamics and gorgeous images
    Curr. Opin. Struct. Biol. 2007; 17(5): 546-548
  3. Darnell, Gregory, Joseph P.R.O. Orgel, Reinhard Pahl, Stephen C. Meredith
    Flanking polyproline sequences inhibit β-sheet structure in polyglutamine segments by inducing PPII-like helix structure
    J. Mol. Biol. 2007; 374(3): 688-704
  4. Fisher, S.Z., S. Anderson, R. Henning, K. Moffat, P. Langan, P. Thiyagarajan, A.J. Schultz
    Neutron and X-ray structural studies of short hydrogen bonds in photoactive yellow protein (PYP)
    Acta Cryst. 2007; D63(11): 1178-1184
  5. Fritz, D. M., D. A. Reis, B. Adams, R. A. Akre, J. Arthur, C. Blome, P. H. Bucksbaum, A. L. Cavalieri, S. Engemann, S. Fahy, R. W. Falcone, P. H. Fuoss, K. J. Gaffney, M. J. George, J. Hajdu, M. P. Hertlein, P. B. Hillyard, M. Horn-von Hoegen, M. Kammler, J. Kaspar, R. Kienberger, P. Krejcik, S. H. Lee, A. M. Lindenberg, B. McFarland, D. Meyer, T. Montagne, E. D. Murray, A. J. Nelson, M. Nicoul, R. Pahl, J. Rudati, H. Schlarb, D. P. Siddons, K. Sokolowski-Tinten, Th. Tschentscher, D. von der Linde, and J. B. Hastings
    Ultrafast Bond Softening in Bismuth: Mapping a Solid's Interatomic Potential with X-rays.
    Science, February 2007; 315(5812): 633-636
  6. Halavaty, Andrei S., Keith Moffat
    N- and C-Terminal Flanking Regions Modulate Light-Induced Signal Transduction in the LOV2 Domain of the Blue Light Sensor Phototropin 1 from Avena sativa
    Biochemistry (Wash.) 2007; 46(49): 14001-14009
  7. Hillyard, P.B., K.J. Gaffney, A.M. Lindenberg, S. Engemann, R.A. Akre, J. Arthur, C. Blome, P.H. Bucksbaum, A.L. Cavalieri, A. Deb, R.W. Falcone, D.M. Fritz, P.H. Fuoss, J. Hajdu, P. Krejcik, J. Larsson, S.H. Lee, D.A. Meyer, A.J. Nelson, R. Pahl, D.A. Reis, J. Rudati, D.P. Siddons, K. Sokolowski-Tinten, D. von der Linde, J.B. Hastings
    Carrier-density-dependent lattice stability in InSb
    Phys Rev Lett. 2007; 98(12):125501
  8. Key, Jason, Marco Hefti, Erin B. Purcell, Keith Moffat
    Structure of the Redox Sensor Domain of Azotobacter vinelandii NifL at Atomic Resolution: Signaling, Dimerization, and Mechanism.
    Biochemistry 2007; 46(12): 3614-3623
  9. Key, Jason, Vukica Srajer, Reinhard Pahl, Keith Moffat
    Time-Resolved Crystallographic Studies of the Heme Domain of the Oxygen Sensor FixL: Structural Dynamics of Ligand Rebinding and Their Relation to Signal Transduction.
    Biochemistry 2007; 46(16): 4706 -4715
  10. Lei, N.
    Structure reconstruction with Ewald sphere curvature considerations
    J. Phys. Condens. Matter 2007; 19(21): 216215
  11. Lei, N.
    Study of non-Bragg scattering for crystals with substitution disorder: a theoretical approach.
    J. Phys. Condens. Matter 2007; 19(23): 236232
  12. Lei, Ning
    Direct Bragg-peak phase retrieval by a hybrid-input-output algorithm with proper intensity normalization
    Acta Cryst. 2007; A63(1): 66-76
  13. Möglich, Andreas, Keith Moffat
    Structural Basis for Light-dependent Signaling in the Dimeric LOV Domain of the Photosensor YtvA
    J. Mol. Biol. 2007; 373(1): 112-126
  14. Pearson, Arwen R., Reinhard Pahl, Elena G. Kovaleva, Victor L. Davidson, Carrie M. Wilmot
    Tracking X-ray-derived redox changes in crystals of a methylamine dehydrogenase/amicyanin complex using single-crystal UV/Vis microspectrophotometry.
    J. Synchrotron Rad. 2007; 14(1): 92-98 (2007)
  15. Poulsen, R.D., M.R. Jørgensen, J. Overgaard, F.K. Larsen, W. Morgenroth, T. Graber, Y.S. Chen, B.B. Iversen
    Synchrotron X-ray charge-density study of coordination polymer [Mn(HCOO)2(H2O)2]infinity.
    Chemistry 2007; 13(35) :9775-90
  16. Yang, X, E.A. Stojkovic, J. Kuk, and K. Moffat
    Crystal structure of the chromophore binding domain of an unusual bacteriophytochrome, RpBphP3, reveals residues that modulate photoconversion.
    PNAS 2007; 104(30): 12571-12576


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  1. Knapp, James E., Reinhard Pahl, Vukica Srajer, William E. Royer
    Allosteric action in real time: Time-resolved crystallographic studies of a cooperative dimeric hemoglobin.
    PNAS 103 (20) 7649-7654 (2006)
  2. Lovelace, Jeffrey J., Cameron R. Murphy, Reinhard Pahl, Keith Brister, Gloria E.O. Borgstahl
    Tracking reflections through cryogenic cooling with topography.
    J. Appl. Cryst. 39 (3) 425-432 (2006)
  3. K. Moffat
    Laue Crystallography: Time Resolved Studies in International Tables for X-Ray Crystallography
    Volume F: Crystallography of Biological Macromolecules, edited by M. G. Rossmann and E. Arnold. Ch. 8.2, p. 167-176 (2006)
    more information
  4. J. C. Stroud, Y. Wu, D. L. Bates, A. Han, K. Nowick, S. Paabo, H. Tong, L. Chen
    Structure of the Forkhead Domain of FOXP2 Bound to DNA.
    Structure 14 (1) 159-166 (2006)
  5. Yeremenko, Sergey, Ivo H.M. van Stokkum, Keith Moffat, Klaas J. Hellingwerf
    Influence of the Crystalline State on Photoinduced Dynamics of Photoactive Yellow Protein Studied by Ultraviolet-Visible Transient Absorption Spectroscopy.
    Biophysical Journal 90:4224-4235 (2006)
  6. Hua Yuan, Spencer Anderson, Shinji Masuda, Vladimira Dragnea, Keith Moffat, and Carl Bauer
    Crystal Structures of the Synechocystis Photoreceptor Slr1694 Reveal Distinct Structural States Related to Signaling.
    Biochemistry (Wash.) 45 (42) 12687-12694 (2006)


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  1. S. Anderson, V. Dragnea, S. Masuda, J. Ybe, K. Moffat, C. Bauer
    Structure of a Novel Photoreceptor, the BLUF Domain of AppA from Rhodobacter sphaeroides.
    Biochemistry (Wash.) 44 (22) 7998-8005 (2005)
  2. A. L. Cavalieri, D.M. Fritz, S.H. Lee, P.H. Bucksbaum, D.A. Reis, J. Rudati, D.M. Mills, P.H. Fuoss, G.B. Stephenson, C.C. Kao, D.P. Siddons, D.P. Lowney, A.G. MacPhee, D. Weinstein, R.W. Falcone, R. Pahl, J. Als-Nielsen, C. Blome, S. Dsterer, R. Ischebeck, H. Schlarb, H. Schulte-Schrepping, T. Tschentscher, J. Schneider, O. Hignette, F. Sette, K. Sokolowski-Tinten, H.N. Chapman, R.W. Lee, T.N. Hansen, O. Synnergren, J. Larsson, S. Techert, J. Sheppard, J.S. Wark, M. Bergh, C. Caleman, G. Huldt, D. van der Spoel, N. Timneanu, J. Hajdu, R.A. Akre, E. Bong, P. Emma, P. Krejcik, J. Arthur, S. Brennan, K.J. Gaffney, A.M. Lindenberg, K. Luening, J.B. Hastings
    Clocking femtosecond x-rays.
    Physical Review Letters 94 114801-4 (2005)
  3. K.J. Gaffney, A.M. Lindenberg, J. Larsson, K. Sokolowski-Tinten, C. Blome, O. Synnergren, J. Sheppard, C. Caleman, A.G. MacPhee, D. Weinstein, D.P. Lowney, T.K. Allison, T. Matthews, R.W. Falcone, A.L. Cavalieri, D.M. Fritz, S.H. Lee, P.H. Bucksbaum, D.A. Reis, J. Rudati, P.H. Fuoss, C.C. Kao, D.P. Siddons, R. Pahl, K. Moffat, J. Als-Nielsen, S. Duesterer, R. Ischebeck, H. Schlarb, H. Schulte-Schrepping, Th. Tschentscher, J. Schneider, D. Von der Linde, O. Hignette, F. Sette, H.N. Chapman, R.W. Lee, T.N. Hansen, S. Techert, J.S. Wark, M. Bergh, G. Huldt, D. van der Spoel, N. Timneanu, J. Hajdu, R.A. Akre, E. Bong, P. Krejcik, J. Arthur, S. Brennan, K. Luening, J.B. Hastings
    Observation of structural anisotropy and the onset of liquid like motion during the non-thermal melting of InSb.
    Physical Review Letters 95 125701-5 (2005)
  4. H. Ihee, S. Rajagopal, V. Srajer, R. Pahl, S. Anderson, M. Schmidt, F. Schotte, P. A. Anfinrud, M. Wulff, K. Moffat
    Visualizing reaction pathways in photoactive yellow protein from nanoseconds to seconds.
    PNAS 102 (20) 7145-7150 (2005)
  5. J. Key, K. Moffat
    Crystal Structures of Deoxy and CO-Bound bjFixLH Reveal Details of Ligand Recognition and Signaling.
    Biochemistry (Wash.) 44 (12) 4627-4635 (2005)
  6. T. Lin, W. Schildkamp, K. Brister, P.C. Doerschuk, M. Somayazulu, H. Mao, J.E. Johnson
    The mechanism of high pressure induced ordering in a macromolecular crystal.
    Acta Cryst. D61 737-743 (2005)
  7. A.M. Lindenberg, J. Larsson, K. Sokolowski-Tinten, K.J. Gaffney, C. Blome, O. Synnergren, J. Sheppard, C. Caleman, A.G. MacPhee, D. Weinstein, D.P. Lowney, T.K. Allison, T. Matthews, R.W. Falcone, A.L. Cavalieri, D.M. Fritz, S.H. Lee, P.H. Bucksbaum, D.A. Reis, J. Rudati, P.H. Fuoss, C.C. Kao, D.P. Siddons, R. Pahl, J. Als-Nielsen, S. Duesterer, R. Ischebeck, H. Schlarb, H. Schulte-Schrepping, T. Tschentscher, J. Schneider, D. Von der Linde, O. Hignette, F. Sette, H.N. Chapman, R.W. Lee, T.N. Hansen, S. Techert, J.S. Wark, M. Bergh, G. Huldt, D. van der Spoel, N. Timneanu, J. Hajdu, R.A. Akre, E. Bong, P. Krejcik, J. Arthur, S. Brennan, K. Luening, J.B. Hastings
    Atomic-scale visualization of inertial dynamics.
    Science 308 392-395 (2005)
  8. J. J. Lovelace, C. R. Murphy, H. D. Bellamy, K. Brister, R. Pahl, G. E.O. Borgstahl
    Advances in digital topography for characterizing imperfections in protein crystals.
    J. Appl. Cryst. 38 (3) 512-519 (2005)
  9. S. Rajagopal, S. Anderson, V. Srajer, M. Schmidt, R. Pahl, K. Moffat
    A Structural Pathway for Signaling in the E46Q Mutant of Photoactive Yellow Protein.
    Structure 13 (1) 55-63 (2005)
  10. Schmidt, M., H. Ihee, R. Pahl, V. Srajer
    Protein-ligand interactions probed by time-resolved crystallography
    In Protein-Ligand Interactions: Methods and Applications (G. U. Nienhaus, ed.), Methods in Molecular Biology, vol. 305,
    Humana Press, Totawa, NJ, pp. 115-154 (2005)
  11. M. Schmidt, K. Nienhaus, R. Pahl, A. Krasselt, S. Anderson, F. Parak, G. U. Nienhaus, V. Srajer
    Ligand migration pathway and protein dynamics in myoglobin: A time-resolved crystallographic study on L29W MbCO.
    PNAS 102 (33) 11704-11709 (2005)


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  1. S. Anderson, S. Crosson, K. Moffat
    Short hydrogen bonds in photoactive yellow protein.
    Acta Cryst. D60 1008-1016 (2004)
  2. S. Anderson, V. Srajer, K. Moffat
    Structural Heterogeneity of Cryotrapped Intermediates in Photoactive Yellow Protein.
    Photochem. Photobiol. 80 (1) 7-14 (2004)
  3. S. Anderson, V. Srajer, R. Pahl, S. Rajagopal, F. Schotte, P. Anfinrud, M. Wulff, K. Moffat
    Chromophore Conformation and the Evolution of Tertiary Structural Changes in Photoactive Yellow Protein.
    Structure 12 (6) 1039-1045 (2004)
  4. R. H.G. Baxter, N. Ponomarenko, V. Srajer, R. Pahl, K. Moffat, J. R. Norris
    Time-resolved crystallographic studies of light-induced structural changes in the photosynthetic reaction center.
    PNAS 101 (16) 5982-5987 (2004)
  5. M. Gauden, S. Crosson, I.H. van Stokkum, R. van Grondelle, K. Moffat, J. T. Kennis
    Low-temperature and time-resolved spectroscopic characterization of the LOV2 domain of Avena sativa phototropin.
    Proc. SPIE 5463 97-104 (2004)
    abstract (PDF)
  6. J. T. M. Kennis, N. H. M. van Stokkum, S. Crosson, M. Gauden, K. Moffat, R. van Grondelle
    The LOV2 domain of phototropin: A reversible photochromic switch.
    J. Am. Chem. Soc. 126 (14) 4512-4513 (2004)
  7. J. E. Knapp, V. Srajer, R. Pahl, W. E. Royer, Jr
    Immobilization of Scapharca HbI crystals improves data quality in time-resolved crystallographic experiments.
    Micron 35 107-108 (2004)
  8. S. Rajagopal, J. M. Key, E. B. Purcell, D. J. Boerema, K. Moffat
    Purification and initial characterization of a putative blue light-regulated phosphodiesterase from Escherichia coli.
    Photochem Photobiol. 80 (3) 542-7 (2004)
  9. S. Rajagopal, K. Kostov, K. Moffat
    Analytical trapping: Extraction of time-independent structures from time-dependent crystallographic data.
    J. Struct. Biol. 147 (3) 211-222 (2004)
  10. S. Rajagopal, M. Schmidt, S. Anderson, H. Ihee, K. Moffat
    Analysis of experimental time-resolved crystallographic data by singular value decomposition.
    Acta Cryst. D60 (5) 860-871 (2004)
  11. M. Schmidt, R. Pahl, V. Srajer, S. Anderson, Z. Ren, H. Ihee, S. Rajagopal, K. Moffat
    Protein kinetics: Structures of intermediates and reaction mechanism from time-resolved x-ray data.
    PNAS 101 (14) 4799-4804 (2004)


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  1. S. Crosson, S. Rajagopal, K. Moffat
    The LOV Domain Family: Photoresponsive Signaling Modules Coupled to Diverse Output Domains.
    Biochemistry (Wash.) 42 (1) 2-10 (2003)
  2. J. T. M. Kennis, S. Crosson, M. Gauden, I. H. M. van Stokkum, K. Moffat K, R. van Grondelle
    Primary reactions of the LOV2 domain of phototropin, a plant blue-light photoreceptor.
    Biochemistry (Wash.) 42 (12) 3385-3392 (2003)
  3. K. Moffat
    The frontiers of time-resolved macromolecular crystallography: movies and chirped X-ray pulses.
    Faraday Discuss. 122 65-77 (2003)
  4. K. Moffat, B. T. Chait
    Biophysical methods: doing more with less.
    Curr. Opin. Struct. Biol. 13 (5) 535-537 (2003)
  5. S. Rajagopal, K. Moffat
    Crystal structure of a photoactive yellow protein from a sensor histidine kinase: Conformational variability and signal transduction.
    PNAS 100 (4) 1649-1654 (2003)
  6. M. Schmidt, S. Rajagopal, Z. Ren, K. Moffat
    Application of Singular Value Decomposition to the Analysis of Time-Resolved Macromolecular X-Ray Data.
    Biophys. J. 84 (3) 2112-2129 (2003)


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  1. S. Crosson, K. Moffat
    Photoexcited Structure of a Plant Photoreceptor Domain Reveals a Light-Driven Molecular Switch.
    Plant Cell 14 (5) 1067-1075 (2002)
  2. W. Schildkamp
    Monochromator crystal mounting stage.
    Rev. Sci. Instrum 73 (3) 1571-1573 (2002)
  3. T.-Y. Teng, K. Moffat
    Radiation damage of protein crystals at cryogenic temperatures between 40K and 150K.
    J. Synchrotron Rad. 9 (4) 198-201 (2002)


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  1. S. Crosson, K. Moffat
    Structure of a flavin-binding plant photoreceptor domain: Insights into light-mediated signal transduction.
    PNAS 98 (6) 2995-3000 (2001)
  2. K. Moffat
    Time-resolved Biochemical Crystallography: a Mechanistic Perspective.
    Chem. Rev. 101 (6) 1569-1581 (2001)
  3. K. Moffat
    Laue crystallography: time resolved studies in International Tables for X-ray Crystallography
    Volume F: Macromolecular Crystallography (Arnold, E. and Rossmann, M., eds.), Dordrecht:Kluwer Academic Publishers, The Netherlands, pp. 167-176 (2001)
  4. Z. Ren, B. Perman, V. Srajer, Z. Ren, T. -Y Teng, C. Pradervand, D. Bourgeois, F. Schotte, T. Ursby, M. Wulff, R. Kort, K. Moffat K
    A Molecular movie at 1.8 Å resolution displays the photocycle of photoactive yellow protein, a eubacterial blue-light receptor, from nanoseconds to seconds.
    Biochemistry (Wash.) 40 (46) 13788-13801 (2001)
  5. V. Srajer, Z. Ren, T. -Y Teng, M. Schmidt, T. Ursby, D. Bourgeois, C. Pradervand, W. Schildkamp, M. Wulff, K. Moffat
    Protein conformation relaxation and ligand migration in myoglobin: a ns-ms molecular movie from time-resolved Laue X-ray diffraction studies.
    Biochemistry (Wash.) 40 (46) 13802-13815 (2001)


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