The invention concerns the determination and evaluation of the crystal structure of autolysin E (AtlE) of Staphylococcus aureus (S. aureus), or a crystallizable fragment of AtlE, a method for producing a crystal of AtlE and the respective crystallization kit, and its use in a method for screening an inhibitor of the N-acetylglucosaminidase activity of AtlE, for obtaining atomic spatial relationship data, and for identifying a binding compound of AtlE, e.g. by in silico screening.