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Refinement of large structures by simultaneous minimization of energy and R factor (1978)

Jack, A. ; Levitt, M.

[S.l.] : International Union of Crystallography (IUCr)

Acta crystallographica 34 (1978), S. 931-935

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ISSN: 1600-5724

Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001

Topics: Chemistry and Pharmacology , Geosciences , Physics

Notes: An improved method of crystallographic structure refinement, especially suitable for large molecules, is described, it is based on simultaneous minimization of a realistic potential-energy function and a crystallographic residual. The method has already proved its worth in the final stages of refinement of two structures; an application to crude wiremodel coordinates of a small protein is described and evaluated.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1107/S0567739478001904

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