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Additional file 1: of Enzyme intermediates captured “on the fly” by mix-and-inject serial crystallography

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posted on 2018-05-31, 05:00 authored by Jose Olmos, Suraj Pandey, Jose Martin-Garcia, George Calvey, Andrea Katz, Juraj Knoska, Christopher Kupitz, Mark Hunter, Mengning Liang, Dominik Oberthuer, Oleksandr Yefanov, Max Wiedorn, Michael Heyman, Mark Holl, Kanupriya Pande, Anton Barty, Mitchell Miller, Stephan Stern, Shatabdi Roy-Chowdhury, Jesse Coe, Nirupa Nagaratnam, James Zook, Jacob Verburgt, Tyler Norwood, Ishwor Poudyal, David Xu, Jason Koglin, Matthew Seaberg, Yun Zhao, Saša Bajt, Thomas Grant, Valerio Mariani, Garrett Nelson, Ganesh Subramanian, Euiyoung Bae, Raimund Fromme, Russell Fung, Peter Schwander, Matthias Frank, Thomas White, Uwe Weierstall, Nadia Zatsepin, John Spence, Petra Fromme, Henry Chapman, Lois Pollack, Lee Tremblay, Abbas Ourmazd, George Phillips, Marius Schmidt
Figure S1. Schematics of the short-time-point mixing injector. Figure S2. Selected views of the CEF binding site in the BlaC shard crystals including simulated annealing omit maps. Figure S3. Structural details, and simulated annealing omit maps, shard crystal form, subunit B (stereo representation, from 30 ms to 2 s). Figure S4. Structural details and simulated annealing omit maps, shard crystal form, subunit D (stereo representation, from 30 ms to 2 s). Figure S5. Structural details, and simulated annealing omit maps, needle crystal form (stereo representation, from 30 ms to 2 s). Figure S6. Backside view of the catalytic cleft of BlaC in the shard crystal form, structural details and simulated annealing omit maps (stereo representation, selected time points). Figure S7. 2mFo-DFc electron density in the catalytic clefts of BlaC in the shard crystal form (stereo representation, from 30 ms to 2 s). Figure S8. 2mFo-DFc electron density and structural details in the catalytic clefts of BlaC in the needle crystal form (stereo representation from 30 ms to 2 s). Figure S9. Details in the catalytic cleft of subunit B in the shard crystal form at 500 ms including the stacked CEF, 2FoFc maps, and simulated annealing omit maps (stereo representation). Figure S10. The catalytic cleft of BlaC, further details, including a difference map between the 500 ms and 100 ms time points. Figure S11. Crystal packing in shards and needles. Figure S12. Dynamic light scattering results. Table S1. B-factors for CEF species observed in the shard crystals at different time delays. (PDF 1646 kb)

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    Figure S 11. Crystalstereo representationFigure S 5. Structural detailsFigure S 8. 2 mFo-DFc electron densityFigure S 4. Structural detailsFigure S 7. 2 mFo-DFc electron densityCEF binding siteFigure S 10.BlaC shard crystals30  ms100  ms time points2Figure S 9. DetailsFigure S 3. Structural detailsshard crystal formFigure S 2.500  mssubunit BPDF 1646  kbneedle crystal formTable S 1. B-factorscrystallography Figure S 1. SchematicscleftFigure S 6. Backside view2 FoFc mapsannealingFigure S 12. Dynamic light

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