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Figure 2
Ab initio structures and electrostatic potential maps of L-GSTSTA (a) and racemic GSTSTA (b). Each map in (a) is overlaid onto the initial atomic coordinates calculated by SHELXD from MicroED data. Each map in (b) is overlaid onto its corresponding refined model. The 2Fo − Fc map represented by the black mesh is contoured at 1.2σ. Green and red surfaces represent Fo − Fc maps contoured at 3.0σ and −3.0, respectively. Modeled waters are present as red spheres. The waters modeled in the ab initio solution in (a) and the refined structure in (b) are related by symmetry.

IUCrJ
Volume 6| Part 2| March 2019| Pages 197-205
ISSN: 2052-2525
https://doi.org/10.1107/S2052252518017621