Simulation and optimization of a sub-micron beam for macromolecular crystallography using SHADOW and XOP at GM/CA CAT at the APS

Abstract

The small, high intensity and low convergence beams available on beamlines at 3rd generation synchrotron sources have been a boon to macromolecular crystallography. It is now becoming routine to solve structures using a beam in the 5 - 20 micron (FWHM) range. However, many problems in structural biology suffer from poor S/N due to small (a few microns) crystals or larger inhomogenous crystals. In additional, theoretical calculations and experimental results have demonstrated that radiation damage may be reduced by using a micron-sized X-ray beam. At GM/CA CAT we are developing a sub-micron, low convergence beam to address these issues. The sub-micron beam capability will be developed on the existing beamline 23ID-D where the minimum beam size available to users is currently 5 microns in diameter. The target goals are a beam size of ~0.8 micron (FWHM) in diameter, with a beam convergence of less 0.6 milli-rads, a flux greater than 5×10 10 photons/sec, and an energy range from 5 to 35 keV. Five optical systems will be compared: 1) a single set of highly demagnifying Kirkpatrick-Baez (K-B) mirrors, 2) multiple Fresnel Zone Plates (FZP), 3) a set of K-B mirrors focusing to a secondary source that is imaged by another set of K-B mirrors, 4) a set of K-B mirrors focusing to a secondary source that is imaged by a FZP, 5) a horizontal focusing mirror focusing to a secondary source that is imaged by another horizontal mirror together with a vertical focusing mirror. Here we will present the results of a design optimization based on ray trace simulations (SHADOW), flux calculations (XOP), and experimental results on 23ID.