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Gero Friesecke : Twisted X-rays and the determination of atomic structure

We find exact solutions of Maxwell's equations which yield discrete Bragg-peak-type diffraction patterns for helical structures, in the same way in which plane waves yield discrete diffraction patterns of crystals. We call these waves 'twisted X-rays', on account of its 'twisted' waveform. As in the crystal case, the atomic structure can be determined from the diffraction pattern. We demonstrate this by recovering the structure of the Pf1 virus (Protein Data Bank entry 1pfi) from its simulated diffraction data under twisted X-rays.

The twisted waves are found in a systematic way, by first answering a simpler question: could we derive plane waves from the goal that the diffraction pattern crystals is discrete? The answer is yes. Constructive interference at the intensity maxima trivially comes from the fact that the waves share the discrete translation symmetry of crystals. Destructive interference off the maxima is much more subtle, and - as I will explain in the talk - can be traced to the fact that the waves have a larger, continuous translation symmetry. Replacing the continuous translation group by the continuous helical group which extends the discrete symmetry of helical structures leads to twisted waves.

Once the waveforms are found, discreteness (or mathematically, extreme sparsity) of the diffraction pattern of helices under these waves can be proven by appealing to the generalisation of the Poisson summation formula to abelian groups which goes back to A. Weil, whose motivation came from number theory rather than structural biology.

Joint work with Dominik Juestel (TUM) and Richard James (University of Minnesota), SIAM J. Appl. Math. 76 (3), 2016, and Acta Cryst. A72, 190, 2016.

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