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On the Fourier refinement of protein structures

Vijayan, M (1980) On the Fourier refinement of protein structures. In: Acta Crystallographica Section A, A36 (2). pp. 295-298.

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The situation normally encountered in the high-resolution refinement of protein structures is one in which the inaccurate positions of P out of a total of N atoms are known whereas those of the remaining atoms are unknown. Fourier maps with coefficients (FN -- F'P) × exp (i[alpha]'P) and (mFN -- nF'P) exp (i[alpha]'P), where FN is the observed structure factor and F'P and [alpha]'P are the magnitude and the phase angle of the calculated structure factor corresponding to the inaccurate atomic positions, are often used to correct the positions of the P atoms and to determine those of the Q unknown atoms. A general theoretical approach is presented to elucidate the effect of errors in the positions of the known atoms on the corrected positions of the known atoms and the positions of the unknown atoms derived from such maps. The theory also leads to the optimal choice of parameters used in the different syntheses. When the errors in the positions of the input atoms are systematic, their effects are not taken care of automatically by the syntheses.

Item Type: Journal Article
Publication: Acta Crystallographica Section A
Publisher: International Union of Crystallography
Additional Information: Copyright of this article belongs to International Union of Crystallography.
Department/Centre: Division of Biological Sciences > Molecular Biophysics Unit
Date Deposited: 28 Jan 2010 07:06
Last Modified: 19 Sep 2010 05:43
URI: http://eprints.iisc.ac.in/id/eprint/22867

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