SnB: crystal structure determination via shake-and-bake

Abstract

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.