SnB: crystal structure determination via shake-and-bake

By Russ Miller, S. Gallo, H. Khalak, C. Weeks. 1994

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Using SAD data in Phaser (2011, positive): “Phasing in Phaser starts from an initial substructure, which can be obtained by using one of the dual-space methods such as SnB (Miller et al., 1994), SHELXD (Sheldrick, 2008) or HySS (Grosse-Kunstleve & Adams, 2003).”
Phaser crystallographic software (2007, methodology): “…takes an atomic substructure determined by Patterson, direct or dual-space methods (Karle & Hauptman, 1956; Rossmann, 1961; Mukherjee et al., 1989; Miller et al., 1994; Sheldrick & Gould, 1995; Sheldrick et al., 2001; GrosseKunstleve & Adams, 2003) and refines the positions, occupancies, B…”
Introduction to phasing (2010, methodology): “However, direct methods are routinely used to find the heavy-atom substructure by programs such as Shake-and-Bake (SnB; Miller et al., 1994), SHELXD (Sheldrick, 2008), ACORN (Foadi et al., 2000) and HySS (Grosse-Kunstleve & Adams, 2003).”
Automated MAD and MIR structure solution (1999, methodology): “…structures of the heavy or anomalously scattering atoms are generally obtained either by manual or semi-automated inspection of difference Patterson functions (Terwilliger et al., 1987; Chang & Lewis, 1994; Vagin & Teplyakov, 1998) or by direct methods (Sheldrick, 1990; Miller et al., 1994).”
Crystal structure of vancomycin. (1996, unknown): “[21,22].”
Substructure solution with SHELXD. (2002, methodology): “In reciprocal space, phases are re®ned in SnB by reducing the minimal function (Miller et al., 1993) or expanded in SHELXD from the 40% most reliable using the tangent formula (Karle & Hauptman, 1956; Karle, 1968).”
A short history of SHELX. (2008, methodology): “A major difference between SHELXD and SnB was the extensive use made of the Patterson function in SHELXD, both to provide better than random starting phases for the dual-space recycling and as a figure of merit.”