On the Fourier refinement of protein structures

Vijayan, M. (1980) On the Fourier refinement of protein structures Acta Crystallographica Section A, 36 . pp. 295-298. ISSN 0567-7394

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Official URL: http://scripts.iucr.org/cgi-bin/paper?a18334

Related URL: http://dx.doi.org/10.1107/S0567739480000575


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 (iα'P) and (mFN -- nF'P) exp (iα'P), where FN is the observed structure factor and F'P and α'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.

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