Refinement of large structures by simultaneous minimization of energy and R factor
- 1 November 1978
- journal article
- Published by International Union of Crystallography (IUCr) in Acta Crystallographica Section A
- Vol. 34 (6) , 931-935
- https://doi.org/10.1107/s0567739478001904
Abstract
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.Keywords
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