Computational protocol: From screen to structure with a harvestable microfluidic device

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Protocol publication

[…] All data were collected at 100 K on the X6A beamline of the National Synchrotron Light Source (Brookhaven National Laboratory, Upton, New York, USA). Complete data sets each consisting of 300 frames of 1° oscillations were recorded using an ADSC Q210 detector. The exposure time was 30 s and the crystal-to-detector distance was 200 mm. Data processing and scaling was performed with HKL-3000 (Minor et al., 2006). Solvent content was computed using the CCP4 package (Winn et al., 2011; Matthews, 1968; Kantardjieff & Rupp, 2003). The structures were determined by molecular replacement using MOLREP (Vagin & Teplyakov, 2010). Refinement consisted of repeated cycles of model building in Coot (Emsley & Cowtan, 2004) and refinement in REFMAC (Murshudov et al., 2011). The search models were PDB entries 2vi3 for thaumatin (Asherie et al., 2009) and 2cgi for lysozyme (Jakoncic et al., 2006). […]

Pipeline specifications

Software tools HKL-3000, CCP4, Molrep, Coot
Application Protein structure analysis
Diseases Carcinoma in Situ