Program to generate and evaluate three-phase structure-invariant ω estimates from single-wavelength anomalous dispersion data

Langs, D. A.

doi:10.1107/s0021889897010558

J Appl Cryst

1998

DOI: 10.1107/s0021889897010558

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Program to generate and evaluate three-phase structure-invariant ω estimates from single-wavelength anomalous dispersion data

D. A. Langs¹

Abstract: A direct-methods computer program for evaluating threephase structure invariants for single-wavelength anomalous dispersion data is described. The entire program was coded in 570 lines of Fortran, is highly automated and requires a minimal amount of user-supplied input data.

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1999

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Progress on the direct-methods solution of macromolecular structures using single-wavelength anomalous-dispersion (SAS) data

1999

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In the past few years, a number of strategies have been outlined to resolve the SAS phase ambiguity given that unique estimates 3(h, k) of the triple invariants are available. A new least-squares method is described that can in principle resolve the phase ambiguity to determine macromolecular phases provided that 3(h, k) estimates are unbiased. Limitations of the method in practical applications are discussed. An example is given where the correct solution can be identi®ed by use of the SAS tangent formula in the instance that traditional SAS phasing methods have lead to an incorrect heavy-atom substructure.

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Progress on the direct-methods solution of macromolecular structures using single-wavelength anomalous-dispersion (SAS) data

1999

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Program to generate and evaluate three-phase structure-invariant ω estimates from single-wavelength anomalous dispersion data

Abstract: A direct-methods computer program for evaluating threephase structure invariants for single-wavelength anomalous dispersion data is described. The entire program was coded in 570 lines of Fortran, is highly automated and requires a minimal amount of user-supplied input data.

Cited by 1 publication

References 10 publications

Progress on the direct-methods solution of macromolecular structures using single-wavelength anomalous-dispersion (SAS) data

Progress on the direct-methods solution of macromolecular structures using single-wavelength anomalous-dispersion (SAS) data

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