SNB - CRYSTAL-STRUCTURE DETERMINATION VIA SHAKE-AND-BAKE

Shake-and-bake is a direct-methods phasing algorithm for structure det ermination based on the minimal principle. SnB is a program based on s hake-and-bake that has been used successfully to solve more than a doz en structures in a variety of space groups. The focus of this paper is on the details of this program, including its structure, system requi rements, running times and the rationale for coding in a combination o f C and Fortran. A summary of successful SnB applications is also prov ided. These include solving two previously unknown 100-atom structures and re-solving crambin (a structure containing the equivalent of appr oximately 400 fully occupied atomic positions) for the first time with a direct-methods technique.