Dynamical refinement against 3D-ED data in Olex2–AutoChem using the N-Beam approach

Dolomanov, O.; Próchniak, G.; Steć, P.; Meyer, M.; Puschmann, H.

doi:10.1107/S1600576726009064

Figure 6
Convergence of refinement quality with increasing beam number for TyrosineED. R₁, wR₂ and the absolute structure Z score all plateau beyond $[N\approx ]$ 12–15, indicating that a moderate number of beams is sufficient for all practical purposes. The absolute stereochemistry can be reliably established even with very few beams. Spherical form factors were used.

JOURNAL OF
APPLIED
CRYSTALLOGRAPHY

ISSN: 1600-5767

Volume 59| Part 6| December 2026|

https://doi.org/10.1107/S1600576726009064

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