SnB: crystal structure determination via shake-and-bake

Shake‐and‐bake is a direct‐methods phasing algorithm for structure determination based on the minimal principle. SnB is a program based on shake‐and‐bake that has been used successfully to solve more than a dozen structures in a variety of space groups. The focus of this paper is on the details of this program, including its structure, system requirements, running times and the rationale for coding in a combination of C and Fortran. A summary of successful SnB applications is also provided. These include solving two previously unknown 100‐atom structures and re‐solving crambin (a structure containing the equivalent of approximately 400 fully occupied atomic positions) for the first time with a direct‐methods technique.