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1. Influence of pump laser fluence on ultrafast myoglobin structural dynamics

Author

Barends, Thomas R. M., Gorel, Alexander, Bhattacharyya, Swarnendu, Schirò, Giorgio, Bacellar, Camila, Cirelli, Claudio, Colletier, Jacques-Philippe, Foucar, Lutz, Grünbein, Marie Luise, Hartmann, Elisabeth, Hilpert, Mario, Holton, James M., Johnson, Philip J. M., Kloos, Marco, Knopp, Gregor, Marekha, Bogdan, Nass, Karol, Nass Kovacs, Gabriela, Ozerov, Dmitry, Stricker, Miriam, Weik, Martin, Doak, R. Bruce, Shoeman, Robert L., Milne, Christopher J., Huix-Rotllant, Miquel, Cammarata, Marco, and Schlichting, Ilme

Published
2024
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2. Rational Control of Off‐State Heterogeneity in a Photoswitchable Fluorescent Protein Provides Switching Contrast Enhancement**

Author

Adam, Virgile, Hadjidemetriou, Kyprianos, Jensen, Nickels, Shoeman, Robert L, Woodhouse, Joyce, Aquila, Andrew, Banneville, Anne‐Sophie, Barends, Thomas RM, Bezchastnov, Victor, Boutet, Sébastien, Byrdin, Martin, Cammarata, Marco, Carbajo, Sergio, Christou, Nina Eleni, Coquelle, Nicolas, De la Mora, Eugenio, Khatib, Mariam El, Chicano, Tadeo Moreno, Doak, R Bruce, Fieschi, Franck, Foucar, Lutz, Glushonkov, Oleksandr, Gorel, Alexander, Grünbein, Marie Luise, Hilpert, Mario, Hunter, Mark, Kloos, Marco, Koglin, Jason E, Lane, Thomas J, Liang, Mengning, Mantovanelli, Angela, Nass, Karol, Kovacs, Gabriela Nass, Owada, Shigeki, Roome, Christopher M, Schirò, Giorgio, Seaberg, Matthew, Stricker, Miriam, Thépaut, Michel, Tono, Kensuke, Ueda, Kiyoshi, Uriarte, Lucas M, You, Daehyun, Zala, Ninon, Domratcheva, Tatiana, Jakobs, Stefan, Sliwa, Michel, Schlichting, Ilme, Colletier, Jacques‐Philippe, Bourgeois, Dominique, and Weik, Martin

Subjects
Generic health relevance, Escherichia coli, Green Fluorescent Proteins, Luminescent Proteins, Microscopy, nanoscopy, photoswitchable fluorescent proteins, serial femtosecond crystallography, switching contrast, quantum chemistry, Atomic, Molecular, Nuclear, Particle and Plasma Physics, Physical Chemistry (incl. Structural), Theoretical and Computational Chemistry, Chemical Physics
Abstract

Reversibly photoswitchable fluorescent proteins are essential markers for advanced biological imaging, and optimization of their photophysical properties underlies improved performance and novel applications. Here we establish a link between photoswitching contrast, one of the key parameters that dictate the achievable resolution in nanoscopy applications, and chromophore conformation in the non-fluorescent state of rsEGFP2, a widely employed label in REversible Saturable OpticaL Fluorescence Transitions (RESOLFT) microscopy. Upon illumination, the cis chromophore of rsEGFP2 isomerizes to two distinct off-state conformations, trans1 and trans2, located on either side of the V151 side chain. Reducing or enlarging the side chain at this position (V151A and V151L variants) leads to single off-state conformations that exhibit higher and lower switching contrast, respectively, compared to the rsEGFP2 parent. The combination of structural information obtained by serial femtosecond crystallography with high-level quantum chemical calculations and with spectroscopic and photophysical data determined in vitro suggests that the changes in switching contrast arise from blue- and red-shifts of the absorption bands associated to trans1 and trans2, respectively. Thus, due to elimination of trans2, the V151A variants of rsEGFP2 and its superfolding variant rsFolder2 display a more than two-fold higher switching contrast than their respective parent proteins, both in vitro and in E. coli cells. The application of the rsFolder2-V151A variant is demonstrated in RESOLFT nanoscopy. Our study rationalizes the connection between structural and photophysical chromophore properties and suggests a means to rationally improve fluorescent proteins for nanoscopy applications.

Published
2022

3. Focusing of an Atomic Beam

Author

Doak, R. Bruce

Subjects
Physics - Instrumentation and Detectors
Abstract

A bent-crystal mirror has been used to focus an atomic helium beam. The mirror is made from gold deposited onto a mica substrate to form a thin film (~5000 {\AA} thick) of large single crystal domains (domain size ~4000 {\AA} ). The mica sheet is then bent in situ to form a cylindrical mirror of variable radius of curvature. Measurement of scattered beam intensity and angular distribution as a function of curvature demonstrate excellent focusing to within the mosaic spread of the surface. The reflectivity of the room temperature mirror is about ten percent. Potential uses are discussed, ranging from immediate applications in intensity and resolution enhancement of helium scattering experiments, to such long term possibilities as hyper-cooling of the beam or fabrication of a scanning atom microscope.

Published
2022

4. De novo determination of mosquitocidal Cry11Aa and Cry11Ba structures from naturally-occurring nanocrystals

Author

Tetreau, Guillaume, Sawaya, Michael R, De Zitter, Elke, Andreeva, Elena A, Banneville, Anne-Sophie, Schibrowsky, Natalie A, Coquelle, Nicolas, Brewster, Aaron S, Grünbein, Marie Luise, Kovacs, Gabriela Nass, Hunter, Mark S, Kloos, Marco, Sierra, Raymond G, Schiro, Giorgio, Qiao, Pei, Stricker, Myriam, Bideshi, Dennis, Young, Iris D, Zala, Ninon, Engilberge, Sylvain, Gorel, Alexander, Signor, Luca, Teulon, Jean-Marie, Hilpert, Mario, Foucar, Lutz, Bielecki, Johan, Bean, Richard, de Wijn, Raphael, Sato, Tokushi, Kirkwood, Henry, Letrun, Romain, Batyuk, Alexander, Snigireva, Irina, Fenel, Daphna, Schubert, Robin, Canfield, Ethan J, Alba, Mario M, Laporte, Frédéric, Després, Laurence, Bacia, Maria, Roux, Amandine, Chapelle, Christian, Riobé, François, Maury, Olivier, Ling, Wai Li, Boutet, Sébastien, Mancuso, Adrian, Gutsche, Irina, Girard, Eric, Barends, Thomas RM, Pellequer, Jean-Luc, Park, Hyun-Woo, Laganowsky, Arthur D, Rodriguez, Jose, Burghammer, Manfred, Shoeman, Robert L, Doak, R Bruce, Weik, Martin, Sauter, Nicholas K, Federici, Brian, Cascio, Duilio, Schlichting, Ilme, and Colletier, Jacques-Philippe

Subjects
Inorganic Chemistry, Biochemistry and Cell Biology, Chemical Sciences, Biological Sciences, Animals, Bacillus thuringiensis, Bacterial Proteins, Endotoxins, Hemolysin Proteins, Larva, Mosquito Control, Nanoparticles
Abstract

Cry11Aa and Cry11Ba are the two most potent toxins produced by mosquitocidal Bacillus thuringiensis subsp. israelensis and jegathesan, respectively. The toxins naturally crystallize within the host; however, the crystals are too small for structure determination at synchrotron sources. Therefore, we applied serial femtosecond crystallography at X-ray free electron lasers to in vivo-grown nanocrystals of these toxins. The structure of Cry11Aa was determined de novo using the single-wavelength anomalous dispersion method, which in turn enabled the determination of the Cry11Ba structure by molecular replacement. The two structures reveal a new pattern for in vivo crystallization of Cry toxins, whereby each of their three domains packs with a symmetrically identical domain, and a cleavable crystal packing motif is located within the protoxin rather than at the termini. The diversity of in vivo crystallization patterns suggests explanations for their varied levels of toxicity and rational approaches to improve these toxins for mosquito control.

Published
2022

5. De novo determination of mosquitocidal Cry11Aa and Cry11Ba structures from naturally-occurring nanocrystals

Author

Tetreau, Guillaume, Sawaya, Michael R, De Zitter, Elke, Andreeva, Elena A, Banneville, Anne-Sophie, Schibrowsky, Natalie, Coquelle, Nicolas, Brewster, Aaron S, Grünbein, Marie Luise, Kovacs, Gabriela Nass, Hunter, Mark S, Kloos, Marco, Sierra, Raymond G, Schiro, Giorgio, Qiao, Pei, Stricker, Myriam, Bideshi, Dennis, Young, Iris D, Zala, Ninon, Engilberge, Sylvain, Gorel, Alexander, Signor, Luca, Teulon, Jean-Marie, Hilpert, Mario, Foucar, Lutz, Bielecki, Johan, Bean, Richard, de Wijn, Raphael, Sato, Tokushi, Kirkwood, Henry, Letrun, Romain, Batyuk, Alexander, Snigireva, Irina, Fenel, Daphna, Schubert, Robin, Canfield, Ethan J, Alba, Mario M, Laporte, Frédéric, Després, Laurence, Bacia, Maria, Roux, Amandine, Chapelle, Christian, Riobé, François, Maury, Olivier, Ling, Wai Li, Boutet, Sébastien, Mancuso, Adrian, Gutsche, Irina, Girard, Eric, Barends, Thomas RM, Pellequer, Jean-Luc, Park, Hyun-Woo, Laganowsky, Arthur D, Rodriguez, Jose, Burghammer, Manfred, Shoeman, Robert L, Doak, R Bruce, Weik, Martin, Sauter, Nicholas K, Federici, Brian, Cascio, Duilio, Schlichting, Ilme, and Colletier, Jacques-Philippe

Subjects
Inorganic Chemistry, Biochemistry and Cell Biology, Chemical Sciences, Biological Sciences
Abstract

Cry11Aa and Cry11Ba are the two most potent toxins produced by mosquitocidal Bacillus thuringiensis subsp. israelensis and jegathesan , respectively. The toxins naturally crystallize within the host; however, the crystals are too small for structure determination at synchrotron sources. Therefore, we applied serial femtosecond crystallography at X-ray free electron lasers to in vivo -grown nanocrystals of these toxins. The structure of Cry11Aa was determined de novo using the single-wavelength anomalous dispersion method, which in turn enabled the determination of the Cry11Ba structure by molecular replacement. The two structures reveal a new pattern for in vivo crystallization of Cry toxins, whereby each of their three domains packs with a symmetrically identical domain, and a cleavable crystal packing motif is located within the protoxin rather than at the termini. The diversity of in vivo crystallization patterns suggests explanations for their varied levels of toxicity and rational approaches to improve these toxins for mosquito control.

Published
2021

6. Megahertz serial crystallography

Author

Wiedorn, Max O, Oberthür, Dominik, Bean, Richard, Schubert, Robin, Werner, Nadine, Abbey, Brian, Aepfelbacher, Martin, Adriano, Luigi, Allahgholi, Aschkan, Al-Qudami, Nasser, Andreasson, Jakob, Aplin, Steve, Awel, Salah, Ayyer, Kartik, Bajt, Saša, Barák, Imrich, Bari, Sadia, Bielecki, Johan, Botha, Sabine, Boukhelef, Djelloul, Brehm, Wolfgang, Brockhauser, Sandor, Cheviakov, Igor, Coleman, Matthew A, Cruz-Mazo, Francisco, Danilevski, Cyril, Darmanin, Connie, Doak, R Bruce, Domaracky, Martin, Dörner, Katerina, Du, Yang, Fangohr, Hans, Fleckenstein, Holger, Frank, Matthias, Fromme, Petra, Gañán-Calvo, Alfonso M, Gevorkov, Yaroslav, Giewekemeyer, Klaus, Ginn, Helen Mary, Graafsma, Heinz, Graceffa, Rita, Greiffenberg, Dominic, Gumprecht, Lars, Göttlicher, Peter, Hajdu, Janos, Hauf, Steffen, Heymann, Michael, Holmes, Susannah, Horke, Daniel A, Hunter, Mark S, Imlau, Siegfried, Kaukher, Alexander, Kim, Yoonhee, Klyuev, Alexander, Knoška, Juraj, Kobe, Bostjan, Kuhn, Manuela, Kupitz, Christopher, Küpper, Jochen, Lahey-Rudolph, Janine Mia, Laurus, Torsten, Le Cong, Karoline, Letrun, Romain, Xavier, P Lourdu, Maia, Luis, Maia, Filipe RNC, Mariani, Valerio, Messerschmidt, Marc, Metz, Markus, Mezza, Davide, Michelat, Thomas, Mills, Grant, Monteiro, Diana CF, Morgan, Andrew, Mühlig, Kerstin, Munke, Anna, Münnich, Astrid, Nette, Julia, Nugent, Keith A, Nuguid, Theresa, Orville, Allen M, Pandey, Suraj, Pena, Gisel, Villanueva-Perez, Pablo, Poehlsen, Jennifer, Previtali, Gianpietro, Redecke, Lars, Riekehr, Winnie Maria, Rohde, Holger, Round, Adam, Safenreiter, Tatiana, Sarrou, Iosifina, Sato, Tokushi, Schmidt, Marius, Schmitt, Bernd, Schönherr, Robert, Schulz, Joachim, Sellberg, Jonas A, Seibert, M Marvin, and Seuring, Carolin

Subjects
Biochemistry and Cell Biology, Chemical Sciences, Biological Sciences
Abstract

The new European X-ray Free-Electron Laser is the first X-ray free-electron laser capable of delivering X-ray pulses with a megahertz inter-pulse spacing, more than four orders of magnitude higher than previously possible. However, to date, it has been unclear whether it would indeed be possible to measure high-quality diffraction data at megahertz pulse repetition rates. Here, we show that high-quality structures can indeed be obtained using currently available operating conditions at the European XFEL. We present two complete data sets, one from the well-known model system lysozyme and the other from a so far unknown complex of a β-lactamase from K. pneumoniae involved in antibiotic resistance. This result opens up megahertz serial femtosecond crystallography (SFX) as a tool for reliable structure determination, substrate screening and the efficient measurement of the evolution and dynamics of molecular structures using megahertz repetition rate pulses available at this new class of X-ray laser source.

Published
2018

8. Effect of X-ray free-electron laser-induced shockwaves on haemoglobin microcrystals delivered in a liquid jet

Author

Grünbein, Marie Luise, Gorel, Alexander, Foucar, Lutz, Carbajo, Sergio, Colocho, William, Gilevich, Sasha, Hartmann, Elisabeth, Hilpert, Mario, Hunter, Mark, Kloos, Marco, Koglin, Jason E., Lane, Thomas J., Lewandowski, Jim, Lutman, Alberto, Nass, Karol, Nass Kovacs, Gabriela, Roome, Christopher M., Sheppard, John, Shoeman, Robert L., Stricker, Miriam, van Driel, Tim, Vetter, Sharon, Doak, R. Bruce, Boutet, Sébastien, Aquila, Andrew, Decker, Franz Josef, Barends, Thomas R. M., Stan, Claudiu Andrei, and Schlichting, Ilme

Published
2021
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10. Protein crystal structure obtained at 2.9 Å resolution from injecting bacterial cells into an X-ray free-electron laser beam

Author

Sawaya, Michael R, Cascio, Duilio, Gingery, Mari, Rodriguez, Jose, Goldschmidt, Lukasz, Colletier, Jacques-Philippe, Messerschmidt, Marc M, Boutet, Sébastien, Koglin, Jason E, Williams, Garth J, Brewster, Aaron S, Nass, Karol, Hattne, Johan, Botha, Sabine, Doak, R Bruce, Shoeman, Robert L, DePonte, Daniel P, Park, Hyun-Woo, Federici, Brian A, Sauter, Nicholas K, Schlichting, Ilme, and Eisenberg, David S

Subjects
Generic health relevance, Bacillus thuringiensis, Bacillus thuringiensis Toxins, Bacterial Proteins, Crystallization, Crystallography, X-Ray, Endotoxins, Hemolysin Proteins, Lasers, Spores, Bacterial, Synchrotrons, X-Ray Diffraction, XFEL, Cry3A insecticidal toxin, serial femtosecond crystallography
Abstract

It has long been known that toxins produced by Bacillus thuringiensis (Bt) are stored in the bacterial cells in crystalline form. Here we describe the structure determination of the Cry3A toxin found naturally crystallized within Bt cells. When whole Bt cells were streamed into an X-ray free-electron laser beam we found that scattering from other cell components did not obscure diffraction from the crystals. The resolution limits of the best diffraction images collected from cells were the same as from isolated crystals. The integrity of the cells at the moment of diffraction is unclear; however, given the short time (∼ 5 µs) between exiting the injector to intersecting with the X-ray beam, our result is a 2.9-Å-resolution structure of a crystalline protein as it exists in a living cell. The study suggests that authentic in vivo diffraction studies can produce atomic-level structural information.

Published
2014

11. Time-resolved protein nanocrystallography using an X-ray free-electron laser

Author

Aquila, Andrew, Hunter, Mark S, Doak, R Bruce, Kirian, Richard A, Fromme, Petra, White, Thomas A, Andreasson, Jakob, Arnlund, David, Bajt, Saša, Barends, Thomas RM, Barthelmess, Miriam, Bogan, Michael J, Bostedt, Christoph, Bottin, Hervé, Bozek, John D, Caleman, Carl, Coppola, Nicola, Davidsson, Jan, DePonte, Daniel P, Elser, Veit, Epp, Sascha W, Erk, Benjamin, Fleckenstein, Holger, Foucar, Lutz, Frank, Matthias, Fromme, Raimund, Graafsma, Heinz, Grotjohann, Ingo, Gumprecht, Lars, Hajdu, Janos, Hampton, Christina Y, Hartmann, Andreas, Hartmann, Robert, Hau-Riege, Stefan, Hauser, Günter, Hirsemann, Helmut, Holl, Peter, Holton, James M, Hömke, André, Johansson, Linda, Kimmel, Nils, Kassemeyer, Stephan, Krasniqi, Faton, Kühnel, Kai-Uwe, Liang, Mengning, Lomb, Lukas, Malmerberg, Erik, Marchesini, Stefano, Martin, Andrew V, Maia, Filipe RNC, Messerschmidt, Marc, Nass, Karol, Reich, Christian, Neutze, Richard, Rolles, Daniel, Rudek, Benedikt, Rudenko, Artem, Schlichting, Ilme, Schmidt, Carlo, Schmidt, Kevin E, Schulz, Joachim, Seibert, M Marvin, Shoeman, Robert L, Sierra, Raymond, Soltau, Heike, Starodub, Dmitri, Stellato, Francesco, Stern, Stephan, Strüder, Lothar, Timneanu, Nicusor, Ullrich, Joachim, Wang, Xiaoyu, Williams, Garth J, Weidenspointner, Georg, Weierstall, Uwe, Wunderer, Cornelia, Barty, Anton, Spence, John CH, and Chapman, Henry N

Subjects
Crystallography, X-Ray, Electrons, Ferredoxins, Lasers, Nanostructures, Protein Conformation, X-Ray Diffraction, X-Rays, Optical Physics, Electrical and Electronic Engineering, Communications Technologies, Optics
Abstract

We demonstrate the use of an X-ray free electron laser synchronized with an optical pump laser to obtain X-ray diffraction snapshots from the photoactivated states of large membrane protein complexes in the form of nanocrystals flowing in a liquid jet. Light-induced changes of Photosystem I-Ferredoxin co-crystals were observed at time delays of 5 to 10 µs after excitation. The result correlates with the microsecond kinetics of electron transfer from Photosystem I to ferredoxin. The undocking process that follows the electron transfer leads to large rearrangements in the crystals that will terminally lead to the disintegration of the crystals. We describe the experimental setup and obtain the first time-resolved femtosecond serial X-ray crystallography results from an irreversible photo-chemical reaction at the Linac Coherent Light Source. This technique opens the door to time-resolved structural studies of reaction dynamics in biological systems.

Published
2012

12. Atomic structure of granulin determined from native nanocrystalline granulovirus using an X-ray free-electron laser

Author

Gati, Cornelius, Oberthuer, Dominik, Yefanov, Oleksandr, Bunker, Richard D., Stellato, Francesco, Chiu, Elaine, Yeh, Shin-Mei, Aquila, Andrew, Basu, Shibom, Bean, Richard, Beyerlein, Kenneth R., Botha, Sabine, Boutet, Sébastien, DePonte, Daniel P., Doak, R. Bruce, Fromme, Raimund, Galli, Lorenzo, Grotjohann, Ingo, James, Daniel R., Kupitz, Christopher, Lomb, Lukas, Messerschmidt, Marc, Nass, Karol, Rendek, Kimberly, Shoeman, Robert L., Wang, Dingjie, Weierstall, Uwe, White, Thomas A., Williams, Garth J., Zatsepin, Nadia A., Fromme, Petra, Spence, John C. H., Goldie, Kenneth N., Jehle, Johannes A., Metcalf, Peter, Barty, Anton, and Chapman, Henry N.

Published
2017

14. Chromophore twisting in the excited state of a photoswitchable fluorescent protein captured by time-resolved serial femtosecond crystallography

Author

Coquelle, Nicolas, Sliwa, Michel, Woodhouse, Joyce, Schirò, Giorgio, Adam, Virgile, Aquila, Andrew, Barends, Thomas R. M., Boutet, Sébastien, Byrdin, Martin, Carbajo, Sergio, De la Mora, Eugenio, Doak, R. Bruce, Feliks, Mikolaj, Fieschi, Franck, Foucar, Lutz, Guillon, Virginia, Hilpert, Mario, Hunter, Mark S., Jakobs, Stefan, Koglin, Jason E., Kovacsova, Gabriela, Lane, Thomas J., Lévy, Bernard, Liang, Mengning, Nass, Karol, Ridard, Jacqueline, Robinson, Joseph S., Roome, Christopher M., Ruckebusch, Cyril, Seaberg, Matthew, Thepaut, Michel, Cammarata, Marco, Demachy, Isabelle, Field, Martin, Shoeman, Robert L., Bourgeois, Dominique, Colletier, Jacques-Philippe, Schlichting, Ilme, and Weik, Martin

Published
2018
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15. Three-dimensional view of ultrafast dynamics in photoexcited bacteriorhodopsin

Author

Nass Kovacs, Gabriela, Colletier, Jacques-Philippe, Grünbein, Marie Luise, Yang, Yang, Stensitzki, Till, Batyuk, Alexander, Carbajo, Sergio, Doak, R. Bruce, Ehrenberg, David, Foucar, Lutz, Gasper, Raphael, Gorel, Alexander, Hilpert, Mario, Kloos, Marco, Koglin, Jason E., Reinstein, Jochen, Roome, Christopher M., Schlesinger, Ramona, Seaberg, Matthew, Shoeman, Robert L., Stricker, Miriam, Boutet, Sébastien, Haacke, Stefan, Heberle, Joachim, Heyne, Karsten, Domratcheva, Tatiana, Barends, Thomas R. M., and Schlichting, Ilme

Published
2019
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16. MHz data collection of a microcrystalline mixture of different jack bean proteins

Author

Grünbein, Marie Luise, Bielecki, Johan, Gorel, Alexander, Stricker, Miriam, Bean, Richard, Cammarata, Marco, Dörner, Katerina, Fröhlich, Lars, Hartmann, Elisabeth, Hauf, Steffen, Hilpert, Mario, Kim, Yoonhee, Kloos, Marco, Letrun, Romain, Messerschmidt, Marc, Mills, Grant, Nass Kovacs, Gabriela, Ramilli, Marco, Roome, Christopher M., Sato, Tokushi, Scholz, Matthias, Sliwa, Michel, Sztuk-Dambietz, Jolanta, Weik, Martin, Weinhausen, Britta, Al-Qudami, Nasser, Boukhelef, Djelloul, Brockhauser, Sandor, Ehsan, Wajid, Emons, Moritz, Esenov, Sergey, Fangohr, Hans, Kaukher, Alexander, Kluyver, Thomas, Lederer, Max, Maia, Luis, Manetti, Maurizio, Michelat, Thomas, Münnich, Astrid, Pallas, Florent, Palmer, Guido, Previtali, Gianpietro, Raab, Natascha, Silenzi, Alessandro, Szuba, Janusz, Venkatesan, Sandhya, Wrona, Krzysztof, Zhu, Jun, Doak, R. Bruce, Shoeman, Robert L., Foucar, Lutz, Colletier, Jacques-Philippe, Mancuso, Adrian P., Barends, Thomas R. M., Stan, Claudiu A., and Schlichting, Ilme

Published
2019
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17. Influence of pump laser fluence on ultrafast structural changes in myoglobin

Author

Barends, Thomas R.M., primary, Bhattacharyya, Swarnendu, additional, Gorel, Alexander, additional, Schiro, Giorgio, additional, Bacellar, Camila, additional, Cirelli, Claudio, additional, Colletier, Jacques-Philippe, additional, Foucar, Lutz, additional, Grünbein, Marie Luise, additional, Hartmann, Elisabeth, additional, Hilpert, Mario, additional, Johnson, Philip J.M., additional, Kloos, Marco, additional, Knopp, Gregor, additional, Marekha, Bogdan, additional, Nass, Karol, additional, Kovacs, Gabriela Nass, additional, Ozerov, Dmitry, additional, Stricker, Miriam, additional, Weik, Martin, additional, Doak, R. Bruce, additional, Shoeman, Robert L., additional, Milne, Christopher J., additional, Huix-Rotllant, Miquel, additional, Cammarata, Marco, additional, and Schlichting, Ilme, additional

Published
2022
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18. Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation

Author

Barends, Thomas R. M., Foucar, Lutz, Ardevol, Albert, Nass, Karol, Aquila, Andrew, Botha, Sabine, Doak, R. Bruce, Falahati, Konstantin, Hartmann, Elisabeth, Hilpert, Mario, Heinz, Marcel, Hoffmann, Matthias C., Köfinger, Jürgen, Koglin, Jason E., Kovacsova, Gabriela, Liang, Mengning, Milathianaki, Despina, Lemke, Henrik T., Reinstein, Jochen, Roome, Christopher M., Shoeman, Robert L., Williams, Garth J., Burghardt, Irene, Hummer, Gerhard, Boutet, Sébastien, and Schlichting, Ilme

Published
2015

19. Megahertz data collection from protein microcrystals at an X-ray free-electron laser

Author

Grünbein, Marie Luise, Bielecki, Johan, Gorel, Alexander, Stricker, Miriam, Bean, Richard, Cammarata, Marco, Dörner, Katerina, Fröhlich, Lars, Hartmann, Elisabeth, Hauf, Steffen, Hilpert, Mario, Kim, Yoonhee, Kloos, Marco, Letrun, Romain, Messerschmidt, Marc, Mills, Grant, Nass Kovacs, Gabriela, Ramilli, Marco, Roome, Christopher M., Sato, Tokushi, Scholz, Matthias, Sliwa, Michel, Sztuk-Dambietz, Jolanta, Weik, Martin, Weinhausen, Britta, Al-Qudami, Nasser, Boukhelef, Djelloul, Brockhauser, Sandor, Ehsan, Wajid, Emons, Moritz, Esenov, Sergey, Fangohr, Hans, Kaukher, Alexander, Kluyver, Thomas, Lederer, Max, Maia, Luis, Manetti, Maurizio, Michelat, Thomas, Münnich, Astrid, Pallas, Florent, Palmer, Guido, Previtali, Gianpietro, Raab, Natascha, Silenzi, Alessandro, Szuba, Janusz, Venkatesan, Sandhya, Wrona, Krzysztof, Zhu, Jun, Doak, R. Bruce, Shoeman, Robert L., Foucar, Lutz, Colletier, Jacques-Philippe, Mancuso, Adrian P., Barends, Thomas R. M., Stan, Claudiu A., and Schlichting, Ilme

Published
2018
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20. Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature

Author

Moreno-Chicano, Tadeo, primary, Carey, Leiah M., additional, Axford, Danny, additional, Beale, John H., additional, Doak, R. Bruce, additional, Duyvesteyn, Helen M. E., additional, Ebrahim, Ali, additional, Henning, Robert W., additional, Monteiro, Diana C. F., additional, Myles, Dean A., additional, Owada, Shigeki, additional, Sherrell, Darren A., additional, Straw, Megan L., additional, Šrajer, Vukica, additional, Sugimoto, Hiroshi, additional, Tono, Kensuke, additional, Tosha, Takehiko, additional, Tews, Ivo, additional, Trebbin, Martin, additional, Strange, Richard W., additional, Weiss, Kevin L., additional, Worrall, Jonathan A. R., additional, Meilleur, Flora, additional, Owen, Robin L., additional, Ghiladi, Reza A., additional, and Hough, Michael A., additional

Published
2022
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21. Natively Inhibited Trypanosoma brucei Cathepsin B Structure Determined by Using an X-ray Laser

Author

Redecke, Lars, Nass, Karol, Deponte, Daniel P., White, Thomas A., Rehders, Dirk, Barty, Anton, Stellato, Francesco, Liang, Mengning, Barends, Thomas R.M., Boutet, Sébastien, Williams, Garth J., Messerschmidt, Marc, Seibert, M. Marvin, Aquila, Andrew, Arnlund, David, Bajt, Sasa, Barth, Torsten, Bogan, Michael J., Caleman, Carl, Chao, Tzu-Chiao, Doak, R. Bruce, Fleckenstein, Holger, Frank, Matthias, Fromme, Raimund, Galli, Lorenzo, Grotjohann, Ingo, Hunter, Mark S., Johansson, Linda C., Kassemeyer, Stephan, Katona, Gergely, Kirian, Richard A., Koopmann, Rudolf, Kupitz, Chris, Lomb, Lukas, Martin, Andrew V., Mogk, Stefan, Neutze, Richard, Shoeman, Robert L., Steinbrener, Jan, Timneanu, Nicusor, Wang, Dingjie, Weierstall, Uwe, Zatsepin, Nadia A., Spence, John C. H., Fromme, Petra, Schlichting, Ilme, Duszenko, Michael, Betzel, Christian, and Chapman, Henry N.

Published
2013
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22. High-Resolution Protein Structure Determination by Serial Femtosecond Crystallography

Author

Boutet, Sébastien, Lomb, Lukas, Williams, Garth J., Barends, Thomas R. M., Aquila, Andrew, Doak, R. Bruce, Weierstall, Uwe, DePonte, Daniel P., Steinbrener, Jan, Shoeman, Robert L., Messerschmidt, Marc, Barty, Anton, White, Thomas A., Kassemeyer, Stephan, Kirian, Richard A., Seibert, M. Marvin, Montanez, Paul A., Kenney, Chris, Herbst, Ryan, Hart, Philip, Pines, Jack, Haller, Gunther, Gruner, Sol M., Philipp, Hugh T., Tate, Mark W., Hromalik, Marianne, Koerner, Lucas J., van Bakel, Niels, Morse, John, Ghonsalves, Wilfred, Arnlund, David, Bogan, Michael J., Caleman, Carl, Fromme, Raimund, Hampton, Christina Y., Hunter, Mark S., Johansson, Linda C., Katona, Gergely, Kupitz, Christopher, Liang, Mengning, Martin, Andrew V., Nass, Karol, Redecke, Lars, Stellato, Francesco, Timneanu, Nicusor, Wang, Dingjie, Zatsepin, Nadia A., Schafer, Donald, Defever, James, Neutze, Richard, Fromme, Petra, Spence, John C. H., Chapman, Henry N., and Schlichting, Ilme

Published
2012
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23. De novo determination of mosquitocidal Cry11Aa and Cry11Ba structures from naturally-occurring nanocrystals

Author

Tetreau, Guillaume, primary, Sawaya, Michael R., additional, De Zitter, Elke, additional, Andreeva, Elena A., additional, Banneville, Anne-Sophie, additional, Schibrowsky, Natalie, additional, Coquelle, Nicolas, additional, Brewster, Aaron S., additional, Grünbein, Marie Luise, additional, Kovacs, Gabriela Nass, additional, Hunter, Mark S., additional, Kloos, Marco, additional, Sierra, Raymond G., additional, Schiro, Giorgio, additional, Qiao, Pei, additional, Stricker, Myriam, additional, Bideshi, Dennis, additional, Young, Iris D., additional, Zala, Ninon, additional, Engilberge, Sylvain, additional, Gorel, Alexander, additional, Signor, Luca, additional, Teulon, Jean-Marie, additional, Hilpert, Mario, additional, Foucar, Lutz, additional, Bielecki, Johan, additional, Bean, Richard, additional, de Wijn, Raphael, additional, Sato, Tokushi, additional, Kirkwood, Henry, additional, Letrun, Romain, additional, Batyuk, Alexander, additional, Snigireva, Irina, additional, Fenel, Daphna, additional, Schubert, Robin, additional, Canfield, Ethan J., additional, Alba, Mario M., additional, Laporte, Frédéric, additional, Després, Laurence, additional, Bacia, Maria, additional, Roux, Amandine, additional, Chapelle, Christian, additional, Riobé, François, additional, Maury, Olivier, additional, Ling, Wai Li, additional, Boutet, Sébastien, additional, Mancuso, Adrian, additional, Gutsche, Irina, additional, Girard, Eric, additional, Barends, Thomas R. M., additional, Pellequer, Jean-Luc, additional, Park, Hyun-Woo, additional, Laganowsky, Arthur D., additional, Rodriguez, Jose, additional, Burghammer, Manfred, additional, Shoeman, Robert L., additional, Doak, R. Bruce, additional, Weik, Martin, additional, Sauter, Nicholas K., additional, Federici, Brian, additional, Cascio, Duilio, additional, Schlichting, Ilme, additional, and Colletier, Jacques-Philippe, additional

Published
2021
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24. Rational control of structural off-state heterogeneity in a photoswitchable fluorescent protein provides switching contrast enhancement

Author

Adam, Virgile, primary, Hadjidemetriou, Kyprianos, additional, Jensen, Nickels, additional, Shoeman, Robert L., additional, Woodhouse, Joyce, additional, Aquila, Andrew, additional, Banneville, Anne-Sophie, additional, Barends, Thomas R. M., additional, Bezchastnov, Victor, additional, Boutet, Sébastien, additional, Byrdin, Martin, additional, Cammarata, Marco, additional, Carbajo, Sergio, additional, Christou, Nina Eleni, additional, Coquelle, Nicolas, additional, De la Mora, Eugenio, additional, El Khatib, Mariam, additional, Chicano, Tadeo Moreno, additional, Doak, R. Bruce, additional, Fieschi, Franck, additional, Foucar, Lutz, additional, Glushonkov, Oleksandr, additional, Gorel, Alexander, additional, Grünbein, Marie Luise, additional, Hilpert, Mario, additional, Hunter, Mark, additional, Kloos, Marco, additional, Koglin, Jason E., additional, Lane, Thomas J., additional, Liang, Mengning, additional, Mantovanelli, Angela, additional, Nass, Karol, additional, Kovacs, Gabriela Nass, additional, Owada, Shigeki, additional, Roome, Christopher M., additional, Schirò, Giorgio, additional, Seaberg, Matthew, additional, Stricker, Miriam, additional, Thépaut, Michel, additional, Tono, Kensuke, additional, Ueda, Kiyoshi, additional, Uriarte, Lucas M., additional, You, Daehyun, additional, Zala, Ninon, additional, Domratcheva, Tatiana, additional, Jakobs, Stefan, additional, Sliwa, Michel, additional, Schlichting, Ilme, additional, Colletier, Jacques-Philippe, additional, Bourgeois, Dominique, additional, and Weik, Martin, additional

Published
2021
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25. De novo protein crystal structure determination from X-ray free-electron laser data

Author

Barends, Thomas R.M., Foucar, Lutz, Botha, Sabine, Doak, R. Bruce, Shoeman, Robert L., Nass, Karol, Koglin, Jason E., Williams, Garth J., Boutet, Sebastien, Messerschmidt, Marc, and Schlichting, Ilme

Subjects
Proteins -- Structure, X-rays -- Diffraction, Crystals -- Structure, X-ray crystallography -- Methods, Environmental issues, Science and technology, Zoology and wildlife conservation
Abstract

The determination of protein crystal structures is hampered by the need for macroscopic crystals. X-ray free-electron lasers (FELs) provide extremely intense pulses of femtosecond duration, which allow data collection from [...]

Published
2014
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26. Serial time-resolved crystallography of photosystem II using a femtosecond X-ray laser

Author

Kupitz, Christopher, Basu, Shibom, Grotjohann, Ingo, Fromme, Raimund, Zatsepin, Nadia A., Rendek, Kimberly N., Hunter, Mark S., Shoeman, Robert L., White, Thomas A., Wang, Dingjie, James, Daniel, Yang, Jay-How, Cobb, Danielle E., Reeder, Brenda, Sierra, Raymond G., Liu, Haiguang, Barty, Anton, Aquila, Andrew L., Deponte, Daniel, Kirian, Richard A., Bari, Sadia, Bergkamp, Jesse J., Beyerlein, Kenneth R., Bogan, Michael J., Caleman, Carl, Chao, Tzu-Chiao, Conrad, Chelsie E., Davis, Katherine M., Fleckenstein, Holger, Galli, Lorenzo, Hau-Riege, Stefan P., Kassemeyer, Stephan, Laksmono, Hartawan, Liang, Mengning, Lomb, Lukas, Marchesini, Stefano, Martin, Andrew V., Messerschmidt, Marc, Milathianaki, Despina, Nass, Karol, Ros, Alexandra, Roy-Chowdhury, Shatabdi, Schmidt, Kevin, Seibert, Marvin, Steinbrener, Jan, Stellato, Francesco, Yan, Lifen, Yoon, Chunhong, Moore, Thomas A., Moore, Ana L., Pushkar, Yulia, Williams, Garth J., Boutet, Sébastien, Doak, R. Bruce, Weierstall, Uwe, Frank, Matthias, Chapman, Henry N., Spence, John C. H., and Fromme, Petra

Published
2014
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28. Observation of shock-induced protein crystal damage during megahertz serial femtosecond crystallography

Author

Grünbein, Marie L., primary, Foucar, Lutz, additional, Gorel, Alexander, additional, Hilpert, Mario, additional, Kloos, Marco, additional, Nass, Karol, additional, Kovacs, Gabriela Nass, additional, Roome, Christopher M., additional, Shoeman, Robert L., additional, Stricker, Miriam, additional, Carbajo, Sergio, additional, Colocho, William, additional, Gilevich, Sasha, additional, Hunter, Mark, additional, Lewandowski, Jim, additional, Lutman, Alberto, additional, Koglin, Jason E., additional, Lane, Thomas J., additional, van Driel, Tim, additional, Sheppard, John, additional, Vetter, Sharon L., additional, Turner, James L., additional, Doak, R. Bruce, additional, Barends, Thomas R. M., additional, Boutet, Sébastien, additional, Aquila, Andrew L., additional, Decker, Franz-Josef, additional, Schlichting, Ilme, additional, and Stan, Claudiu A., additional

Published
2021
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29. BioMAX – the first macromolecular crystallography beamline at MAX IV Laboratory

Author

Ursby, Thomas, primary, Åhnberg, Karl, additional, Appio, Roberto, additional, Aurelius, Oskar, additional, Barczyk, Artur, additional, Bartalesi, Antonio, additional, Bjelčić, Monika, additional, Bolmsten, Fredrik, additional, Cerenius, Yngve, additional, Doak, R. Bruce, additional, Eguiraun, Mikel, additional, Eriksson, Thomas, additional, Friel, Ross J., additional, Gorgisyan, Ishkhan, additional, Gross, Andrea, additional, Haghighat, Vahid, additional, Hennies, Franz, additional, Jagudin, Elmir, additional, Norsk Jensen, Brian, additional, Jeppsson, Tobias, additional, Kloos, Marco, additional, Lidon-Simon, Julio, additional, de Lima, Gustavo M. A., additional, Lizatovic, Robert, additional, Lundin, Magnus, additional, Milan-Otero, Antonio, additional, Milas, Mirko, additional, Nan, Jie, additional, Nardella, Alberto, additional, Rosborg, Anders, additional, Shilova, Anastasya, additional, Shoeman, Robert L., additional, Siewert, Frank, additional, Sondhauss, Peter, additional, Talibov, Vladimir O., additional, Tarawneh, Hamed, additional, Thånell, Johan, additional, Thunnissen, Marjolein, additional, Unge, Johan, additional, Ward, Christopher, additional, Gonzalez, Ana, additional, and Mueller, Uwe, additional

Published
2020
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30. High-viscosity sample-injection device for serial femtosecond crystallography at atmospheric pressure

Author

Shimazu, Yoshiaki, primary, Tono, Kensuke, additional, Tanaka, Tomoyuki, additional, Yamanaka, Yasuaki, additional, Nakane, Takanori, additional, Mori, Chihiro, additional, Terakado Kimura, Kanako, additional, Fujiwara, Takaaki, additional, Sugahara, Michihiro, additional, Tanaka, Rie, additional, Doak, R. Bruce, additional, Shimamura, Tatsuro, additional, Iwata, So, additional, Nango, Eriko, additional, and Yabashi, Makina, additional

Published
2019
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31. Well-based crystallization of lipidic cubic phase microcrystals for serial X-ray crystallography experiments

Author

Andersson, Rebecka, primary, Safari, Cecilia, additional, Båth, Petra, additional, Bosman, Robert, additional, Shilova, Anastasya, additional, Dahl, Peter, additional, Ghosh, Swagatha, additional, Dunge, Andreas, additional, Kjeldsen-Jensen, Rasmus, additional, Nan, Jie, additional, Shoeman, Robert L., additional, Kloos, Marco, additional, Doak, R. Bruce, additional, Mueller, Uwe, additional, Neutze, Richard, additional, and Brändén, Gisela, additional

Published
2019
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32. Megahertz serial crystallography

Author

Wiedorn, Max Oliver, Oberthür, Dominik, Bean, Richard, Schubert, Robin, Werner, Nadine, Abbey, Brian, Aepfelbacher, Martin, Adriano, Luigi, Allahgholi, Aschkan, Al-Qudami, Nasser, Andreasson, Jakob, Shelby, Megan L., Shoemann, Robert L., Sikorski, Marcin, Silenzi, Alessandro, Stan, Claudiu A., Shi, Xintian, Stern, Stephan, Sztuk-Dambietz, Jolanta, Szuba, Janusz, Tolstikova, Aleksandra, Aplin, Steven, Trebbin, Martin, Trunk, Ulrich, Vagovic, Patrik, Ve, Thomas, Weinhausen, Britta, White, Thomas A., Wrona, Krzysztof, Xu, Chen, Yefanov, Oleksandr, Zatsepin, Nadia, Awel, Salah, Zhang, Jiaguo, Perbandt, Markus, Mancuso, Adrian P., Betzel, Christian, Chapman, Henry N., Banty, Anton, Ayyer, Kartik, Bajt, Saša, Barák, Imrich, Bari, Sadia, Bielecki, Johan, Botha, Sabine, Boukhelef, Djelloul, Brehm, Wolfgang, Brockhauser, Sandor, Cheviakov, Igor, Coleman, Matthew A., Cruz-Mazo, Francisco, Danilevski, Cyril, Darmanin, Connie, Doak, R. Bruce, Domaracky, Martin, Dörner, Katerina Henrike, Du, Yang, Fangohr, Hans, Fleckenstein, Holger, Frank, Matthias, Fromme, Petra, Gañán-Calvo, Alfonso M., Gevorkov, Yaroslav, Giewekemeyer, Klaus, Ginn, Helen Mary, Graafsma, Heinz, Graceffa, Rita, Greiffenberg, Dominic, Gumprecht, Lars, Göttlicher, Peter, Hajdu, János, Hauf, Steffen, Heymann, Michael, Holmes, Susannah, Horke, Daniel A., Hunter, Mark S., Imlau, Siegfried, Kaukher, Alexander, Kim, Yoonhee, Klyuev, Alexander, Knoška, Juraj, Kobe, Bostjan, Kuhn, Manuela, Kupitz, Christopher, Küpper, Jochen, Lahey-Rudolph, Janine Mia, Laurus, Torsten, Le Cong, Karoline, Letrun, Romain, Xavier, Paulrajpillai Lourdu, Maia, Luis, Maia, Filipe R. N. C., Mariani, Valerio, Messerschmidt, Marc, Metz, Markus, Mezza, Davide, Michelat, Thomas, Mills, Grant, Monteiro, Diana C.F., Morgan, Andrew J., Mühlig, Kerstin, Munke, Anna, Münnich, Astrid, Nette, Julia, Nugent, Keith A., Nuguid, Theresa, Orville, Allen M., Pandey, Suraj, Pena, Gisel, Vilanueva-Pérez, Pablo, Pöhlsen, Jennifer, Previtali, Gianpietro, Redecke, Lars, Riekehr, Winnie Maria, Rohde, Holger, Round, Adam R., Safenreiter, Tatiana, Sarrou, Iosifina, Sato, Tokushi, Schmidt, Marius, Schmitt, Bernd, Schönherr, Robert, Schulz, Joachim, Sellberg, Jonas Alexander, Seibert, M. Marvin, Seuring, Carolin, Wiedorn, Max Oliver, Oberthür, Dominik, Bean, Richard, Schubert, Robin, Werner, Nadine, Abbey, Brian, Aepfelbacher, Martin, Adriano, Luigi, Allahgholi, Aschkan, Al-Qudami, Nasser, Andreasson, Jakob, Shelby, Megan L., Shoemann, Robert L., Sikorski, Marcin, Silenzi, Alessandro, Stan, Claudiu A., Shi, Xintian, Stern, Stephan, Sztuk-Dambietz, Jolanta, Szuba, Janusz, Tolstikova, Aleksandra, Aplin, Steven, Trebbin, Martin, Trunk, Ulrich, Vagovic, Patrik, Ve, Thomas, Weinhausen, Britta, White, Thomas A., Wrona, Krzysztof, Xu, Chen, Yefanov, Oleksandr, Zatsepin, Nadia, Awel, Salah, Zhang, Jiaguo, Perbandt, Markus, Mancuso, Adrian P., Betzel, Christian, Chapman, Henry N., Banty, Anton, Ayyer, Kartik, Bajt, Saša, Barák, Imrich, Bari, Sadia, Bielecki, Johan, Botha, Sabine, Boukhelef, Djelloul, Brehm, Wolfgang, Brockhauser, Sandor, Cheviakov, Igor, Coleman, Matthew A., Cruz-Mazo, Francisco, Danilevski, Cyril, Darmanin, Connie, Doak, R. Bruce, Domaracky, Martin, Dörner, Katerina Henrike, Du, Yang, Fangohr, Hans, Fleckenstein, Holger, Frank, Matthias, Fromme, Petra, Gañán-Calvo, Alfonso M., Gevorkov, Yaroslav, Giewekemeyer, Klaus, Ginn, Helen Mary, Graafsma, Heinz, Graceffa, Rita, Greiffenberg, Dominic, Gumprecht, Lars, Göttlicher, Peter, Hajdu, János, Hauf, Steffen, Heymann, Michael, Holmes, Susannah, Horke, Daniel A., Hunter, Mark S., Imlau, Siegfried, Kaukher, Alexander, Kim, Yoonhee, Klyuev, Alexander, Knoška, Juraj, Kobe, Bostjan, Kuhn, Manuela, Kupitz, Christopher, Küpper, Jochen, Lahey-Rudolph, Janine Mia, Laurus, Torsten, Le Cong, Karoline, Letrun, Romain, Xavier, Paulrajpillai Lourdu, Maia, Luis, Maia, Filipe R. N. C., Mariani, Valerio, Messerschmidt, Marc, Metz, Markus, Mezza, Davide, Michelat, Thomas, Mills, Grant, Monteiro, Diana C.F., Morgan, Andrew J., Mühlig, Kerstin, Munke, Anna, Münnich, Astrid, Nette, Julia, Nugent, Keith A., Nuguid, Theresa, Orville, Allen M., Pandey, Suraj, Pena, Gisel, Vilanueva-Pérez, Pablo, Pöhlsen, Jennifer, Previtali, Gianpietro, Redecke, Lars, Riekehr, Winnie Maria, Rohde, Holger, Round, Adam R., Safenreiter, Tatiana, Sarrou, Iosifina, Sato, Tokushi, Schmidt, Marius, Schmitt, Bernd, Schönherr, Robert, Schulz, Joachim, Sellberg, Jonas Alexander, Seibert, M. Marvin, and Seuring, Carolin

Abstract

The new European X-ray Free-Electron Laser is the first X-ray free-electron laser capable of delivering X-ray pulses with a megahertz inter-pulse spacing, more than four orders of magnitude higher than previously possible. However, to date, it has been unclear whether it would indeed be possible to measure high-quality diffraction data at megahertz pulse repetition rates. Here, we show that high-quality structures can indeed be obtained using currently available operating conditions at the European XFEL. We present two complete data sets, one from the well-known model system lysozyme and the other from a so far unknown complex of a β-lactamase from K. pneumoniae involved in antibiotic resistance. This result opens up megahertz serial femtosecond crystallography (SFX) as a tool for reliable structure determination, substrate screening and the efficient measurement of the evolution and dynamics of molecular structures using megahertz repetition rate pulses available at this new class of X-ray laser source.

Published
2018

33. Megahertz serial crystallography

Author

Wiedorn, Max O., Oberthuer, Dominik, Bean, Richard, Schubert, Robin, Werner, Nadine, Abbey, Brian, Aepfelbacher, Martin, Adriano, Luigi, Allahgholi, Aschkan, Al-Qudami, Nasser, Andreasson, Jakob, Aplin, Steve, Awel, Salah, Ayyer, Kartik, Bajt, Sasa, Barak, Imrich, Bari, Sadia, Bielecki, Johan, Botha, Sabine, Boukhelef, Djelloul, Brehm, Wolfgang, Brockhauser, Sandor, Cheviakov, Igor, Coleman, Matthew A., Cruz-Mazo, Francisco, Danilevski, Cyril, Darmanin, Connie, Doak, R. Bruce, Domaracky, Martin, Doerner, Katerina, Du, Yang, Fangohr, Hans, Fleckenstein, Holger, Frank, Matthias, Fromme, Petra, Ganan-Calvo, Alfonso M., Gevorkov, Yaroslav, Giewekemeyer, Klaus, Ginn, Helen Mary, Graafsma, Heinz, Graceffa, Rita, Greiffenberg, Dominic, Gumprecht, Lars, Goettlicher, Peter, Hajdu, Janos, Hauf, Steffen, Heymann, Michael, Holmes, Susannah, Horke, Daniel A., Hunter, Mark S., Imlau, Siegfried, Kaukher, Alexander, Kim, Yoonhee, Klyuev, Alexander, Knoska, Juraj, Kobe, Bostjan, Kuhn, Manuela, Kupitz, Christopher, Kueper, Jochen, Lahey-Rudolph, Janine Mia, Laurus, Torsten, Le Cong, Karoline, Letrun, Romain, Xavier, P. Lourdu, Maia, Luis, Maia, Filipe R.N.C., Mariani, Valerio, Messerschmidt, Marc, Metz, Markus, Mezza, Davide, Michelat, Thomas, Mills, Grant, Monteiro, Diana C. F., Morgan, Andrew, Mühlig, Kerstin, Munke, Anna, Muennich, Astrid, Nette, Julia, Nugent, Keith A., Nuguid, Theresa, Orville, Allen M., Pandey, Suraj, Pena, Gisel, Villanueva-Perez, Pablo, Poehlsen, Jennifer, Previtali, Gianpietro, Redecke, Lars, Riekehr, Winnie Maria, Rohde, Holger, Round, Adam, Safenreiter, Tatiana, Sarrou, Iosifina, Sato, Tokushi, Schmidt, Marius, Schmitt, Bernd, Schoenherr, Robert, Schulz, Joachim, Sellberg, Jonas A., Seibert, M. Marvin, Seuring, Carolin, Shelby, Megan L., Shoeman, Robert L., Sikorski, Marcin, Silenzi, Alessandro, Stan, Claudiu A., Shi, Xintian, Stern, Stephan, Sztuk-Dambietz, Jola, Szuba, Janusz, Tolstikova, Aleksandra, Trebbin, Martin, Trunk, Ulrich, Vagovic, Patrik, Ve, Thomas, Weinhausen, Britta, White, Thomas A., Wrona, Krzysztof, Xu, Chen, Yefanov, Oleksandr, Zatsepin, Nadia, Zhang, Jiaguo, Perbandt, Markus, Mancuso, Adrian P., Betzel, Christian, Chapman, Henry, Barty, Anton, Wiedorn, Max O., Oberthuer, Dominik, Bean, Richard, Schubert, Robin, Werner, Nadine, Abbey, Brian, Aepfelbacher, Martin, Adriano, Luigi, Allahgholi, Aschkan, Al-Qudami, Nasser, Andreasson, Jakob, Aplin, Steve, Awel, Salah, Ayyer, Kartik, Bajt, Sasa, Barak, Imrich, Bari, Sadia, Bielecki, Johan, Botha, Sabine, Boukhelef, Djelloul, Brehm, Wolfgang, Brockhauser, Sandor, Cheviakov, Igor, Coleman, Matthew A., Cruz-Mazo, Francisco, Danilevski, Cyril, Darmanin, Connie, Doak, R. Bruce, Domaracky, Martin, Doerner, Katerina, Du, Yang, Fangohr, Hans, Fleckenstein, Holger, Frank, Matthias, Fromme, Petra, Ganan-Calvo, Alfonso M., Gevorkov, Yaroslav, Giewekemeyer, Klaus, Ginn, Helen Mary, Graafsma, Heinz, Graceffa, Rita, Greiffenberg, Dominic, Gumprecht, Lars, Goettlicher, Peter, Hajdu, Janos, Hauf, Steffen, Heymann, Michael, Holmes, Susannah, Horke, Daniel A., Hunter, Mark S., Imlau, Siegfried, Kaukher, Alexander, Kim, Yoonhee, Klyuev, Alexander, Knoska, Juraj, Kobe, Bostjan, Kuhn, Manuela, Kupitz, Christopher, Kueper, Jochen, Lahey-Rudolph, Janine Mia, Laurus, Torsten, Le Cong, Karoline, Letrun, Romain, Xavier, P. Lourdu, Maia, Luis, Maia, Filipe R.N.C., Mariani, Valerio, Messerschmidt, Marc, Metz, Markus, Mezza, Davide, Michelat, Thomas, Mills, Grant, Monteiro, Diana C. F., Morgan, Andrew, Mühlig, Kerstin, Munke, Anna, Muennich, Astrid, Nette, Julia, Nugent, Keith A., Nuguid, Theresa, Orville, Allen M., Pandey, Suraj, Pena, Gisel, Villanueva-Perez, Pablo, Poehlsen, Jennifer, Previtali, Gianpietro, Redecke, Lars, Riekehr, Winnie Maria, Rohde, Holger, Round, Adam, Safenreiter, Tatiana, Sarrou, Iosifina, Sato, Tokushi, Schmidt, Marius, Schmitt, Bernd, Schoenherr, Robert, Schulz, Joachim, Sellberg, Jonas A., Seibert, M. Marvin, Seuring, Carolin, Shelby, Megan L., Shoeman, Robert L., Sikorski, Marcin, Silenzi, Alessandro, Stan, Claudiu A., Shi, Xintian, Stern, Stephan, Sztuk-Dambietz, Jola, Szuba, Janusz, Tolstikova, Aleksandra, Trebbin, Martin, Trunk, Ulrich, Vagovic, Patrik, Ve, Thomas, Weinhausen, Britta, White, Thomas A., Wrona, Krzysztof, Xu, Chen, Yefanov, Oleksandr, Zatsepin, Nadia, Zhang, Jiaguo, Perbandt, Markus, Mancuso, Adrian P., Betzel, Christian, Chapman, Henry, and Barty, Anton

Abstract

The new European X-ray Free-Electron Laser is the first X-ray free-electron laser capable of delivering X-ray pulses with a megahertz inter-pulse spacing, more than four orders of magnitude higher than previously possible. However, to date, it has been unclear whether it would indeed be possible to measure high-quality diffraction data at megahertz pulse repetition rates. Here, we show that high-quality structures can indeed be obtained using currently available operating conditions at the European XFEL. We present two complete data sets, one from the well-known model system lysozyme and the other from a so far unknown complex of a beta-lactamase from K. pneumoniae involved in antibiotic resistance. This result opens up megahertz serial femtosecond crystallography (SFX) as a tool for reliable structure determination, substrate screening and the efficient measurement of the evolution and dynamics of molecular structures using megahertz repetition rate pulses available at this new class of X-ray laser source.

Published
2018
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34. Crystallography on a chip – without the chip: sheet-on-sheet sandwich

Author

Doak, R. Bruce, primary, Nass Kovacs, Gabriela, additional, Gorel, Alexander, additional, Foucar, Lutz, additional, Barends, Thomas R. M., additional, Grünbein, Marie Luise, additional, Hilpert, Mario, additional, Kloos, Marco, additional, Roome, Christopher M., additional, Shoeman, Robert L., additional, Stricker, Miriam, additional, Tono, Kensuke, additional, You, Daehyun, additional, Ueda, Kiyoshi, additional, Sherrell, Darren A., additional, Owen, Robin L., additional, and Schlichting, Ilme, additional

Published
2018
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36. Two-colour serial femtosecond crystallography dataset from gadoteridol-derivatized lysozyme for MAD phasing

Author

Gorel, Alexander, primary, Motomura, Koji, additional, Fukuzawa, Hironobu, additional, Doak, R. Bruce, additional, Grünbein, Marie Luise, additional, Hilpert, Mario, additional, Inoue, Ichiro, additional, Kloos, Marco, additional, Nass Kovács, Gabriela, additional, Nango, Eriko, additional, Nass, Karol, additional, Roome, Christopher M, additional, Shoeman, Robert L, additional, Tanaka, Rie, additional, Tono, Kensuke, additional, Foucar, Lutz, additional, Joti, Yasumasa, additional, Yabashi, Makina, additional, Iwata, So, additional, Ueda, Kiyoshi, additional, Barends, Thomas R. M, additional, and Schlichting, Ilme, additional

Published
2017
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37. Multi-wavelength anomalous diffraction de novo phasing using a two-colour X-ray free-electron laser with wide tunability

Author

Gorel, Alexander, primary, Motomura, Koji, additional, Fukuzawa, Hironobu, additional, Doak, R. Bruce, additional, Grünbein, Marie Luise, additional, Hilpert, Mario, additional, Inoue, Ichiro, additional, Kloos, Marco, additional, Kovácsová, Gabriela, additional, Nango, Eriko, additional, Nass, Karol, additional, Roome, Christopher M., additional, Shoeman, Robert L., additional, Tanaka, Rie, additional, Tono, Kensuke, additional, Joti, Yasumasa, additional, Yabashi, Makina, additional, Iwata, So, additional, Foucar, Lutz, additional, Ueda, Kiyoshi, additional, Barends, Thomas R. M., additional, and Schlichting, Ilme, additional

Published
2017
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38. Chromophore twisting in the excited state of a photoswitchable fluorescent protein captured by time-resolved serial femtosecond crystallography

Author

Coquelle, Nicolas, primary, Sliwa, Michel, additional, Woodhouse, Joyce, additional, Schirò, Giorgio, additional, Adam, Virgile, additional, Aquila, Andrew, additional, Barends, Thomas R. M., additional, Boutet, Sébastien, additional, Byrdin, Martin, additional, Carbajo, Sergio, additional, De la Mora, Eugenio, additional, Doak, R. Bruce, additional, Feliks, Mikolaj, additional, Fieschi, Franck, additional, Foucar, Lutz, additional, Guillon, Virginia, additional, Hilpert, Mario, additional, Hunter, Mark S., additional, Jakobs, Stefan, additional, Koglin, Jason E., additional, Kovacsova, Gabriela, additional, Lane, Thomas J., additional, Lévy, Bernard, additional, Liang, Mengning, additional, Nass, Karol, additional, Ridard, Jacqueline, additional, Robinson, Joseph S., additional, Roome, Christopher M., additional, Ruckebusch, Cyril, additional, Seaberg, Matthew, additional, Thepaut, Michel, additional, Cammarata, Marco, additional, Demachy, Isabelle, additional, Field, Martin, additional, Shoeman, Robert L., additional, Bourgeois, Dominique, additional, Colletier, Jacques-Philippe, additional, Schlichting, Ilme, additional, and Weik, Martin, additional

Published
2017
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39. Viscous hydrophilic injection matrices for serial crystallography

Author

Kovácsová, Gabriela, primary, Grünbein, Marie Luise, additional, Kloos, Marco, additional, Barends, Thomas R. M., additional, Schlesinger, Ramona, additional, Heberle, Joachim, additional, Kabsch, Wolfgang, additional, Shoeman, Robert L., additional, Doak, R. Bruce, additional, and Schlichting, Ilme, additional

Published
2017
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40. Diffraction data of core-shell nanoparticles from an X-ray free electron laser

Author

Li, Xuanxuan, primary, Chiu, Chun-Ya, additional, Wang, Hsiang-Ju, additional, Kassemeyer, Stephan, additional, Botha, Sabine, additional, Shoeman, Robert L., additional, Lawrence, Robert M., additional, Kupitz, Christopher, additional, Kirian, Richard, additional, James, Daniel, additional, Wang, Dingjie, additional, Nelson, Garrett, additional, Messerschmidt, Marc, additional, Boutet, Sébastien, additional, Williams, Garth J., additional, Hartmann, Elisabeth, additional, Jafarpour, Aliakbar, additional, Foucar, Lutz M., additional, Barty, Anton, additional, Chapman, Henry, additional, Liang, Mengning, additional, Menzel, Andreas, additional, Wang, Fenglin, additional, Basu, Shibom, additional, Fromme, Raimund, additional, Doak, R. Bruce, additional, Fromme, Petra, additional, Weierstall, Uwe, additional, Huang, Michael H., additional, Spence, John C. H., additional, Schlichting, Ilme, additional, Hogue, Brenda G., additional, and Liu, Haiguang, additional

Published
2017
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42. Protein structure determination by single-wavelength anomalous diffraction phasing of X-ray free-electron laser data

Author

Nass, Karol, primary, Meinhart, Anton, additional, Barends, Thomas R. M., additional, Foucar, Lutz, additional, Gorel, Alexander, additional, Aquila, Andrew, additional, Botha, Sabine, additional, Doak, R. Bruce, additional, Koglin, Jason, additional, Liang, Mengning, additional, Shoeman, Robert L., additional, Williams, Garth, additional, Boutet, Sebastien, additional, and Schlichting, Ilme, additional

Published
2016
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43. Indications of radiation damage in ferredoxin microcrystals using high-intensity X-FEL beams

Author

Nass, Karol, Foucar, Lutz, Barends, Thomas R. M., Hartmann, Elisabeth, Botha, Sabine, Shoeman, Robert L., Doak, R. Bruce, Alonso-Mori, Roberto, Aquila, Andrew, Bajt, Saša, Barty, Anton, Bean, Richard, Beyerlein, Kenneth R., Bublitz, Maike, Drachmann, Nikolaj, Gregersen, Jonas, Jönsson, H. Olof, Kabsch, Wolfgang, Kassemeyer, Stephan, Koglin, Jason E., Krumrey, Michael, Mattle, Daniel, Messerschmidt, Marc, Nissen, Poul, Reinhard, Linda, Sitsel, Oleg, Sokaras, Dimosthenis, Williams, Garth J., Hau-Riege, Stefan, Timneanu, Nicusor, Caleman, Carl, Chapman, Henry N., Boutet, Sébastien, Schlichting, Ilme, Nass, Karol, Foucar, Lutz, Barends, Thomas R. M., Hartmann, Elisabeth, Botha, Sabine, Shoeman, Robert L., Doak, R. Bruce, Alonso-Mori, Roberto, Aquila, Andrew, Bajt, Saša, Barty, Anton, Bean, Richard, Beyerlein, Kenneth R., Bublitz, Maike, Drachmann, Nikolaj, Gregersen, Jonas, Jönsson, H. Olof, Kabsch, Wolfgang, Kassemeyer, Stephan, Koglin, Jason E., Krumrey, Michael, Mattle, Daniel, Messerschmidt, Marc, Nissen, Poul, Reinhard, Linda, Sitsel, Oleg, Sokaras, Dimosthenis, Williams, Garth J., Hau-Riege, Stefan, Timneanu, Nicusor, Caleman, Carl, Chapman, Henry N., Boutet, Sébastien, and Schlichting, Ilme

Abstract

Proteins that contain metal cofactors are expected to be highly radiation sensitive since the degree of X-ray absorption correlates with the presence of high-atomic-number elements and X-ray energy. To explore the effects of local damage in serial femtosecond crystallography (SFX), Clostridium ferredoxin was used as a model system. The protein contains two [4Fe–4S] clusters that serve as sensitive probes for radiation-induced electronic and structural changes. High-dose room-temperature SFX datasets were collected at the Linac Coherent Light Source of ferredoxin microcrystals. Difference electron density maps calculated from high-dose SFX and synchrotron data show peaks at the iron positions of the clusters, indicative of decrease of atomic scattering factors due to ionization. The electron density of the two [4Fe–4S] clusters differs in the FEL data, but not in the synchrotron data. Since the clusters differ in their detailed architecture, this observation is suggestive of an influence of the molecular bonding and geometry on the atomic displacement dynamics following initial photoionization. The experiments are complemented by plasma code calculations.

Published
2015
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44. Towards phasing using high X-ray intensity

Author

Galli, Lorenzo, Son, Sang-Kil, Barends, Thomas R. M., White, Thomas A., Barty, Anton, Botha, Sabine, Boutet, Sébastien, Caleman, Carl, Doak, R. Bruce, Nanao, Max H., Nass, Karol, Shoeman, Robert L., Timneanu, Nicusor, Santra, Robin, Schlichting, Ilme, Chapman, Henry N., Galli, Lorenzo, Son, Sang-Kil, Barends, Thomas R. M., White, Thomas A., Barty, Anton, Botha, Sabine, Boutet, Sébastien, Caleman, Carl, Doak, R. Bruce, Nanao, Max H., Nass, Karol, Shoeman, Robert L., Timneanu, Nicusor, Santra, Robin, Schlichting, Ilme, and Chapman, Henry N.

Abstract

X-ray free-electron lasers (XFELs) show great promise for macromolecular structure determination from sub-micrometre-sized crystals, using the emerging method of serial femtosecond crystallography. The extreme brightness of the XFEL radiation can multiply ionize most, if not all, atoms in a protein, causing their scattering factors to change during the pulse, with a preferential ‘bleaching’ of heavy atoms. This paper investigates the effects of electronic damage on experimental data collected from a Gd derivative of lysozyme microcrystals at different X-ray intensities, and the degree of ionization of Gd atoms is quantified from phased difference Fourier maps. A pattern sorting scheme is proposed to maximize the ionization contrast and the way in which the local electronic damage can be used for a new experimental phasing method is discussed.

Published
2015
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45. Structural studies of P-type ATPase-ligand complexes using an X-ray free-electron laser

Author

Bublitz, Maike, Nass, Karol, Drachmann, Nikolaj D., Markvardsen, Anders J., Gutmann, Matthias J., Barends, Thomas R. M., Mattle, Daniel, Shoeman, Robert L., Doak, R. Bruce, Boutet, Sebastien, Messerschmidt, Marc, Seibert, Marvin M., Williams, Garth J., Foucar, Lutz, Reinhard, Linda, Sitsel, Oleg, Gregersen, Jonas L., Clausen, Johannes D., Boesen, Thomas, Gotfryd, Kamil, Wang, Kai-Tuo, Olesen, Claus, Moller, Jesper V., Nissen, Poul, Schlichting, Ilme, Bublitz, Maike, Nass, Karol, Drachmann, Nikolaj D., Markvardsen, Anders J., Gutmann, Matthias J., Barends, Thomas R. M., Mattle, Daniel, Shoeman, Robert L., Doak, R. Bruce, Boutet, Sebastien, Messerschmidt, Marc, Seibert, Marvin M., Williams, Garth J., Foucar, Lutz, Reinhard, Linda, Sitsel, Oleg, Gregersen, Jonas L., Clausen, Johannes D., Boesen, Thomas, Gotfryd, Kamil, Wang, Kai-Tuo, Olesen, Claus, Moller, Jesper V., Nissen, Poul, and Schlichting, Ilme

Published
2015

46. Towards phasing using high X-ray intensity

Author

Galli, Lorenzo, primary, Son, Sang-Kil, additional, Barends, Thomas R. M., additional, White, Thomas A., additional, Barty, Anton, additional, Botha, Sabine, additional, Boutet, Sébastien, additional, Caleman, Carl, additional, Doak, R. Bruce, additional, Nanao, Max H., additional, Nass, Karol, additional, Shoeman, Robert L., additional, Timneanu, Nicusor, additional, Santra, Robin, additional, Schlichting, Ilme, additional, and Chapman, Henry N., additional

Published
2015
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47. Structural studies of P-type ATPase–ligand complexes using an X-ray free-electron laser

Author

Bublitz, Maike, primary, Nass, Karol, additional, Drachmann, Nikolaj D., additional, Markvardsen, Anders J., additional, Gutmann, Matthias J., additional, Barends, Thomas R. M., additional, Mattle, Daniel, additional, Shoeman, Robert L., additional, Doak, R. Bruce, additional, Boutet, Sébastien, additional, Messerschmidt, Marc, additional, Seibert, Marvin M., additional, Williams, Garth J., additional, Foucar, Lutz, additional, Reinhard, Linda, additional, Sitsel, Oleg, additional, Gregersen, Jonas L., additional, Clausen, Johannes D., additional, Boesen, Thomas, additional, Gotfryd, Kamil, additional, Wang, Kai-Tuo, additional, Olesen, Claus, additional, Møller, Jesper V., additional, Nissen, Poul, additional, and Schlichting, Ilme, additional

Published
2015
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48. Effects of self-seeding and crystal post-selection on the quality of Monte Carlo-integrated SFX data

Author

Barends, Thomas, primary, White, Thomas A., additional, Barty, Anton, additional, Foucar, Lutz, additional, Messerschmidt, Marc, additional, Alonso-Mori, Roberto, additional, Botha, Sabine, additional, Chapman, Henry, additional, Doak, R. Bruce, additional, Galli, Lorenzo, additional, Gati, Cornelius, additional, Gutmann, Matthias, additional, Koglin, Jason, additional, Markvardsen, Anders, additional, Nass, Karol, additional, Oberthur, Dominik, additional, Shoeman, Robert L., additional, Schlichting, Ilme, additional, and Boutet, Sébastien, additional

Published
2015
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49. Characterization and use of the spent beam for serial operation of LCLS

Author

Boutet, Sébastien, primary, Foucar, Lutz, additional, Barends, Thomas R. M., additional, Botha, Sabine, additional, Doak, R. Bruce, additional, Koglin, Jason E., additional, Messerschmidt, Marc, additional, Nass, Karol, additional, Schlichting, Ilme, additional, Seibert, M. Marvin, additional, Shoeman, Robert L., additional, and Williams, Garth J., additional

Published
2015
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50. Indications of radiation damage in ferredoxin microcrystals using high-intensity X-FEL beams

Author

Nass, Karol, primary, Foucar, Lutz, additional, Barends, Thomas R. M., additional, Hartmann, Elisabeth, additional, Botha, Sabine, additional, Shoeman, Robert L., additional, Doak, R. Bruce, additional, Alonso-Mori, Roberto, additional, Aquila, Andrew, additional, Bajt, Saša, additional, Barty, Anton, additional, Bean, Richard, additional, Beyerlein, Kenneth R., additional, Bublitz, Maike, additional, Drachmann, Nikolaj, additional, Gregersen, Jonas, additional, Jönsson, H. Olof, additional, Kabsch, Wolfgang, additional, Kassemeyer, Stephan, additional, Koglin, Jason E., additional, Krumrey, Michael, additional, Mattle, Daniel, additional, Messerschmidt, Marc, additional, Nissen, Poul, additional, Reinhard, Linda, additional, Sitsel, Oleg, additional, Sokaras, Dimosthenis, additional, Williams, Garth J., additional, Hau-Riege, Stefan, additional, Timneanu, Nicusor, additional, Caleman, Carl, additional, Chapman, Henry N., additional, Boutet, Sébastien, additional, and Schlichting, Ilme, additional

Published
2015
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