X-RAY FLUORESCENCE BASED CRYSTAL CENTERING

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This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Automated scripts were developed for 1) automated routine A software script was developed to center crystals in the x-ray beam by using the fluorescence signal from metals contained in the crystal. The script pre-centers the loop using the loop centering algorithm implemented in DCSS, then translates the loop in steps along the vertical and the horizontal directions and measures the fluorescence from the relevant metal at each point. The maximum fluorescence signal is determined using the analyzePeak program, and the crystal moved to this point. This position should also optimize the diffracted intensity for samples the size of a typical protein crystal, assuming that the metal concentration is even throughout the sample. Further developments and studies to refine this approach is planned.