Selected article for: "complex structure and crystallization condition"
Author: Haixia Su; Sheng Yao; Wenfeng Zhao; Minjun Li; Jia Liu; Weijuan Shang; Hang Xie; Changqiang Ke; Meina Gao; Kunqian Yu; Hong Liu; Jingshan Shen; Wei Tang; Leike Zhang; Jianping Zuo; Hualiang Jiang; Fang Bai; Yan Wu; Yang Ye; Yechun Xu
Title: Discovery of baicalin and baicalein as novel, natural product inhibitors of SARS-CoV-2 3CL protease in vitro
  • Document date: 2020_4_14
    • ID: ixun0c8g_49
    Snippet: One hour incubation of the protein with 10 mM baicalein was carried out before crystallization condition screening. Crystals of the complex were obtained at 20 °C by mixing equal volumes of protein-baicalein and a reservoir (16 % PEG6000, 100 mM MES, pH 5.8, 3% DMSO) with a handing-drop vapor diffusion method. Crystals were flash frozen in liquid nitrogen in the presence of the reservoir solution supplemented with 20% glycerol. X-ray diffraction.....
    Document: One hour incubation of the protein with 10 mM baicalein was carried out before crystallization condition screening. Crystals of the complex were obtained at 20 °C by mixing equal volumes of protein-baicalein and a reservoir (16 % PEG6000, 100 mM MES, pH 5.8, 3% DMSO) with a handing-drop vapor diffusion method. Crystals were flash frozen in liquid nitrogen in the presence of the reservoir solution supplemented with 20% glycerol. X-ray diffraction data were collected at beamline BL18U1 at the Shanghai Synchrotron Radiation Facility (25) . The data were processed with HKL3000 software packages (26) . The complex structure was solved by molecular replacement using the program PHASER (27) with a search model of PDB code 6LU7. The model was built using Coot (28) and refined with a simulated-annealing protocol implemented in the program PHENIX (29). The refined structure was deposited to Protein Data Bank with an accession code listed in Table S1 . The complete statistics as well as the quality of the solved structure are also shown in Table S1 .

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