87 research outputs found
Structural basis for the interaction of Escherichia coli NusA with protein N of phage lambda
MxCuBE: a synchrotron beamline control environment customized for macromolecular crystallography experiments
MxCuBE is a beamline control environment optimized for the needs of macromolecular crystallography. This paper describes the design of the software and the features that MxCuBE currently provides
X ray screening identifies active site and allosteric inhibitors of SARS CoV 2 main protease
The coronavirus disease COVID 19 caused by SARS CoV 2 is creating tremendous human suffering. To date, no effective drug is available to directly treat the disease. In a search for a drug against COVID 19, we have performed a high throughput x ray crystallographic screen of two repurposing drug libraries against the SARS CoV 2 main protease Mpro , which is essential for viral replication. In contrast to commonly applied x ray fragment screening experiments with molecules of low complexity, our screen tested already approved drugs and drugs in clinical trials. From the three dimensional protein structures, we identified 37 compounds that bind to Mpro. In subsequent cell based viral reduction assays, one peptidomimetic and six nonpeptidic compounds showed antiviral activity at nontoxic concentrations. We identified two allosteric binding sites representing attractive targets for drug development against SARS CoV
Entwicklung theoretischer und experimenteller Methoden für die zeitaufgelöste Laue-Protein-Kristallographie
A quantitative approach to data collection strategies
Statistical descriptors of the X-ray diffraction data set for a macromolecular crystal can be modelled using the information present in the initial diffraction images. Quantitative relationships between the crystal quality, beam apertures, oscillation width, resolution limit, redundancy and the data statistics are presented. They are analysed in terms of the radiation-dose requirements based on modelling in program the BEST. The influence of radiation damage on the data statistics is discussed
High-Temperature Superionic Phase of Mixed Proton Conductor : Dynamic Twinning and Anomalous Display of Dynamically Disordered Hydrogen Atoms
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