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Instruments / Technical Area	Publication Details	Published
I24-Microfocus Macromolecular Crystallography	X-ray diffraction data for the C5a-peptidase mutant with modified activity and specificity Todd F. Kagawa , Monica Jain , Jakki Cooney Data In Brief 19 DOI: 10.1016/j.dib.2022.108778 Open Access Show Abstract ▼ Abstract: The Streptococcal C5a peptidase (ScpA) specifically inactivates the human complement factor hC5a, a potent anaphylatoxin recently identified as a therapeutic target for treatment of COVID-19 infections. Engineering of ScpA to enhance its potential as a therapeutic will require detailed examination of the basis for its highly selective activity. The emerging view of ScpA and related subtilases is that selection of their substrates is a dynamic two-step process involving flexibility in the domains around the active site and in the C-ter of the substrate. Surface plasmon resonance (SPR) analyses of the ScpA-hC5a interaction have shown that high affinity binding of the substrate is driven by electrostatic interactions between an exosite on the Fn2 domain of the enzyme and the bulky N-ter cleavage product (PN, ’core’ residues 1-67) of C5a [1]. Introduction of a D783A mutation in the Fn2 exosite, located approximately 50 Å from the catalytic serine, was shown to significantly reduce substrate binding affinity and kcat of the enzyme. X-ray crystallographic studies on the D783A mutant (ScpAD783A) were undertaken to better interpret the impact of this mutation on the specificity and activity of ScpA. Here we present the 1.9 Å X-ray diffraction data for ScpAD783A and the molecular replacement solution for the structure. Both raw diffraction images and coordinates have been made available on public databases. Additional details on the related SPR and enzyme kinetics analyses on ScpAD783A reported in Jain et al. [2].	Nov 2022
B16-Test Beamline	Datasets for multi-scale diffraction analysis (synchrotron XRD and EBSD) of twinning-detwinning during tensile-compressive deformation of AZ31B magnesium alloy samples Hongjia Zhang , Antoine Jérusalem , Enrico Salvati , Chrysanthi Papadaki , Kai Soon Fong , Xu Song , Alexander M. Korsunsky Data In Brief DOI: 10.1016/j.dib.2019.104423 Diamond Proposal Number(s): [15184] Open Access Show Abstract ▼ Abstract: Diffraction data were collected using synchrotron X-ray scattering (sXRD) and electron back-scattered diffraction (EBSD) during in situ tensile-compressive deformation of Mg alloy AZ31B dogbone samples. The onset and evolution of twinning and detwinning were monitored based on intensity changes in sXRD 2D scattering patterns (which also provided average elastic strain values through the calculation of orientation-specific lattice spacing changes), and EBSD, that revealed the micro-scale grain morphology changes. The observations were interpreted and analysed with the help of crystal plasticity finite element modelling (CP-FEM), as reported in the published article (https://doi.org/10.1016/j.ijplas.2019.02.018).	Aug 2019
B23-Circular Dichroism	Spectroscopy data of ceftriaxone-lysozyme interaction and computational studies Paolo Ruzza , Rosa Maria Vitale , Rohanah Hussain , Alessia Montini , Claudia Honisch , Alice Pozzebon , Charlotte S. Hughes , Barbara Biondi , Pietro Amodeo , Gianpietro Sechi , Giuliano Siligardi Data In Brief DOI: 10.1016/j.dib.2018.04.079 Diamond Proposal Number(s): [8034] Open Access Show Abstract ▼ Abstract: The data article presents the results obtained from fluorescence and synchrotron radiation circular dichroism spectroscopies about the lysozyme-ceftriaxone interaction at neutral and acidic pH values as well as computational calculations described in the accompanying research article.	Apr 2018
I12-JEEP: Joint Engineering, Environmental and Processing	Data and videos for ultrafast synchrotron X-ray imaging studies of metal solidification under ultrasound Bing Wang , Dongyue Tan , Tung Lik Lee , Jia Chuan Khong , Feng Wang , Dmitry Eskin , Thomas Connolley , Kamel Fezzaa , Jiawei Mi Data In Brief DOI: 10.1016/j.dib.2018.01.110 Diamond Proposal Number(s): [8542] Show Abstract ▼ Abstract: The data presented in this article are related to the paper entitled ‘Ultrafast synchrotron X-ray imaging studies of microstructure fragmentation in solidification under ultrasound’ [1]. This data article provides further supporting information and analytical methods, including the data from both experimental and numerical simulation, as well as the Matlab code for processing the X-ray images. Six videos constructed from the processed synchrotron X-ray images are also provided.	Feb 2018
B23-Circular Dichroism	Quality control and biophysical characterisation data of VanS A C. S. Hughes , E. Longo , M. Phillips-Jones , R. Hussain Data In Brief DOI: 10.1016/j.dib.2017.07.012 Diamond Proposal Number(s): [14484, 12003, 10310, 4986, 9016, 5056] Open Access Show Abstract ▼ Abstract: This data article presents the results from quality control experiments including N-terminal sequencing, SEC-MALS and Mass Spectrometry for purified VanSA used in experiments described in Hughes et. al. 2017 [1]; in addition to ligand interaction measurements and thermal melting curves of VanSA in the presence of screened ligands from circular dichroism meaurements as well as UV-Vis absorbance spectra for the binding interaction of VanSA in the presence of screened ligands.	Jul 2017

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