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    Acta Crystallogr D Biol Crystallogr. 2000 Feb;56(Pt 2):238-40.

    P1 Shake-and-Bake: can success be guaranteed?

    Xu H, Hauptman HA, Weeks CM, Miller R.

    Hauptman-Woodward Medical Research Institute, 73 High Street, Buffalo, NY 14203, USA. xu@hwi.buffalo.edu

    The multi-trial direct-methods procedure known as Shake-and-Bake has been applied to three small proteins (alpha-1 peptide, vancomycin and lysozyme) that crystallize in space group P1. Phase refinement was accomplished through parameter-shift optimization using both the cosine and exponential forms of the minimal function. By extending error-free data to sufficiently high resolution, 100% convergence of trial structures to solution could be achieved in all three cases by using the exponential minimal function and a shift angle in the range 130-150 degrees. These results suggest optimum parameters for other P1 structures and emphasize the importance of collecting data to the highest possible resolution.

    PMID: 10666616 [PubMed - indexed for MEDLINE]

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