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dc.contributor.authorPonna, Srinivas Kumaren_US
dc.contributor.authorMyllykoski, Mattien_US
dc.contributor.authorKursula, Petrien_US
dc.PublishedPonna SK, Myllykoski M, Kursula P. Crystallographic home-source X-ray data for the atomic-resolution experimental phasing of the Shank3 SH3 domain structure from pseudomerohedrally twinned crystals. Data in Brief. 2018;20:1912-1916eng
dc.description.abstractBy far most macromolecular crystallographic data collection and experimental phasing is nowadays carried out using synchrotron radiation. Here, we present two crystallographic datasets collected on a home-source X-ray diffractometer, which can per se be use to experimentally solve the atomic-resolution crystal structure of the Src homology 3(SH3)-like domain from the postsynaptic protein Shank3. The refined structure was described in the article “Structure of an unconventional SH3 domain from the postsynaptic density protein Shank3 at ultrahigh resolution” (Ponna et al., 2017) [1]. Crystals of the Shank3 SH3 domain were derivatized through soaking in 1 M sodium iodide prior to diffraction data collection at a wavelength of 1.54 Å. High-resolution data are reported for a native crystal to 1.01 Å and an iodide-derivatized one to 1.60 Å. The crystals suffered from several anomalies affecting experimental phasing: a high fraction (34–40%) of pseudomerohedral twinning, significant pseudotranslational symmetry (> 15%) with the operator 0.5,0,0.5, and a low solvent content. Twinning with the operator h,-k,-l is made possible by the space group P21 coupled with a unit cell β angle of 90.0°. The data can be used to repeat and optimize derivatization and phasing procedures, to understand halide interactions with protein surfaces, to promote the use of home X-ray sources for protein structure determination, as well as for educational purposes and protocol development.en_US
dc.rightsAttribution CC BYeng
dc.subjectProtein crystallographyeng
dc.subjectExperimental phasingeng
dc.subjectData collectioneng
dc.subjectHome-source X-ray diffractometereng
dc.titleCrystallographic home-source X-ray data for the atomic-resolution experimental phasing of the Shank3 SH3 domain structure from pseudomerohedrally twinned crystalsen_US
dc.typePeer reviewed
dc.typeJournal article
dc.rights.holderCopyright 2018 The Author(s)
dc.source.journalData in Brief

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