Abstract
We provide a detailed description of selenobiotinyl-streptavidin (Se-B SA) co-crystal datasets recorded using the Coherent X-ray Imaging (CXI) instrument at the Linac Coherent Light Source (LCLS) for selenium single-wavelength anomalous diffraction (Se-SAD) structure determination. Se-B SA was chosen as the model system for its high affinity between biotin and streptavidin where the sulfur atom in the biotin molecule (C10H16N2O3S) is substituted with selenium. The dataset was collected at three different transmissions (100, 50, and 10%) using a serial sample chamber setup which allows for two sample chambers, a front chamber and a back chamber, to operate simultaneously. Diffraction patterns from Se-B SA were recorded to a resolution of 1.9 Å. The dataset is publicly available through the Coherent X-ray Imaging Data Bank (CXIDB) and also on LCLS compute nodes as a resource for research and algorithm development.
Highlights
Background & SummaryThe Linac Coherent Light Source (LCLS) at SLAC National Accelerator Laboratory was the first hard X-ray free electron laser (X-ray FEL) and was originally designed to operate up to photon energies of 8.3 keV1
In 2015 a new method was developed to allow LCLS to operate at photon energies above the selenium K-edge of approximately 12.65 keV, paving the way for de novo phasing capability by using selenium single-wavelength anomalous diffraction (Se-SAD)[2]
Extending the maximum operating photon energy above the Se K-edge allows the powerful technique of Se-SAD to be used at LCLS and the traditional benefits of SFX to be exploited while collecting high-resolution data sets of novel structures
Summary
The LCLS at SLAC National Accelerator Laboratory was the first hard X-ray free electron laser (X-ray FEL) and was originally designed to operate up to photon energies of 8.3 keV1. In 2015 a new method was developed to allow LCLS to operate at photon energies above the selenium K-edge of approximately 12.65 keV, paving the way for de novo phasing capability by using selenium single-wavelength anomalous diffraction (Se-SAD)[2]. Extending the maximum operating photon energy above the Se K-edge allows the powerful technique of Se-SAD to be used at LCLS and the traditional benefits of SFX to be exploited while collecting high-resolution data sets of novel structures. This paper reports the deposition of two Se-SAD SFX datasets (Data Citation 1 and Data Citation 2) acquired at LCLS as reported in Hunter et al.[2] Analysis showed that weak anomalous differences were measured to 1.9 Å, the data could be used to successfully phase the structure from a selenobiotinylstreptavidin co-crystal. We hope this dataset will prove to be useful for the crystallography community to continue research and improve analysis packages with the goal of reducing the number of diffraction patterns required
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