New techniques of applying multi-wavelength anomalous scattering data

  title={New techniques of applying multi-wavelength anomalous scattering data},
  author={Fan Hai-fu and Michael Mark Woolfson and Yao Jia-xing},
  journal={Proceedings of the Royal Society of London. Series A: Mathematical and Physical Sciences},
  pages={13 - 32}
Several different methods of using multi-wavelength anomalous scattering data are described and illustrated by application to the solution of the known protein structure, core streptavidin, for which data at three wavelengths were available. Three of the methods depend on the calculation of Patterson-like functions for which the Fourier coefficients involve combinations of the anomalous structure amplitudes from either two or three wavelengths. Each of these maps should show either vectors… 
Direct way to anomalous scatterers
Abstract The first step in solving macromolecular crystal structures by multi- or single-wavelength anomalous diffraction methods is the location of the anomalous scatterers. This can be done by
Automatic solution of heavy-atom substructures.
Direct methods beyond small‐molecule crystallography
The development of direct methods outside their traditional field began since the middle 1960s. New applications were explored gradually in four directions. They are the transition of: (i) from
Structural crystallography and direct methods—from rock salt to proteins
The earliest crystal structures solved using x-ray diffraction were very simple, with just a small number of distinct atoms to locate. In the late 1940s the first steps were taken in the development
Substructure determination in isomorphous replacement and anomalous diffraction experiments.
An overview of commonly used methods for substructure determination is given, including estimation of substructure structure factors, Patterson methods, direct methods, dual-space recycling procedures, and methods for Substructure refinement and completion.
The high‐resolution crystal structure of the molybdate‐dependent transcriptional regulator (ModE) from Escherichia coli: a novel combination of domain folds
Modelling of ModE interacting with DNA suggests that a large distortion of DNA is not necessary for complex formation, which suggests a role for the C‐terminal domain in the formation of the ModE–protein–DNA complexes necessary to regulate transcription.
Automated structure solution with autoSHARP.
We present here the automated structure solution pipeline "autoSHARP." It is built around the heavy-atom refinement and phasing program SHARP, the density modification program SOLOMON, and the
A cohomology boundary learning algorithm
  • Xian Min, W. Qiong
  • Computer Science
    2010 3rd International Conference on Advanced Computer Theory and Engineering(ICACTE)
  • 2010
The algorithm was based on homology algebra and had solid theoretic basis and good experimental effect and compared with other similar algorithms.


The application of one‐wavelength anomalous scattering. I. Combining results of different methods
Two different techniques for employing one-wavelength anomalous scattering, one using a direct-methods approach and the other a Patterson-like function, are applied to two known protein structures.
On the Application of One-Wavelength Anomalous Scattering. III. The Wilson-Distribution and MPS Methods
This paper describes two methods which break the ambiguity associated with phase determination from one-wavelength anomalous-scatte ring data when the positions of the anomalous scatterers are known.
The application of one-wavelength anomalous scattering. II, An analytical approach for phase determination
An analytical method has been developed by which phase estimates may be uniquely determined from one-wavelength anomalous-scattering data; the method as described can be applied to structures
The relative scaling of multiple-wavelength anomalous dispersion data
A formula is presented for the calculation of the values of the |Fnh|, the structure-factor magnitudes in the absence of anomalous dispersion, from the observed structure-factor magnitudes, |Fλh| and
Unique or essentially unique results from one-wavelength anomalous dispersion data
An experiment that is sensitive to anomalous dispersion effects will produce at one wavelength independent intensity information at a reciprocal-lattice point and its negative. These pairs of
Linear algebraic analyses of structures with one predominant type of anomalous scatterer.
  • J. Karle
  • Mathematics
    Acta crystallographica. Section A, Foundations of crystallography
  • 1989
One aspect of the potential of the exact linear algebraic theory is its application to multiple-wavelength experiments and successful applications of the latter have been made by several collaborative groups of investigators.
The use of MULTAN to locate the positions of anomalous scatterers
Observed anomalous scattering differences have been used with the direct-methods program MULTAN87 to determine the positions of anomalous scatterers in a variety of metalloproteins and a small
Combining Direct Methods with Isomorphous Replacement or Anomalous Scattering Data. I
A direct-methods procedure has been proposed for separating the phase doublet resulting from the use of either isomorphous replacement or anomalous scattering techniques. The phase doublet is
Application of the Ps-function method to macromolecular structure determination
The Ps function derived from anomalous-dispersion data [Okaya, Saito, & Pepinsky (1955). Phys. Rev. 98, 1857-1858] has been tested with observed data for an Hg derivative of a small protein, avian
Crystal structure of core streptavidin determined from multiwavelength anomalous diffraction of synchrotron radiation.
This study demonstrates the effectiveness of multiwavelength anomalous diffraction procedures for macromolecular crystallography and provides a basis for detailed study of biotin-avidin interactions.