Anomalous Scattering References

Initial inspiration for crystallographers:

G Friedel (1913) Comptes Rendus Acad. Sci. Paris 157, 1533-1536.
JM Bijvoet (1949) Proc. Acad. Sci. Amsterdam B52, 313.

Fundamental equations:

H Hönl (1933). Ann. d. Physik, 84, 1.
RW James (1948). The Crystalline State Vol II, Bell & Hyman, Ltd.; republished as The Optical Principles of the Diffraction of X-rays, Ox Bow Press, Woodbridge, Connecticut, 1982.
R Kronig and HA Kramers (1928). Z. Phys. 48, 174.
FHC Crick and BS Magdoff (1956), Acta Cryst 9, 901-908. (expected signal)

X-ray Absorption Edges

DT Cromer (1965), Acta Cryst 18, 17.
DT Cromer and D Liberman (1970), J. Chem. Phys. 53, 1891.
DT Cromer and DA Liberman (1981), Acta Cryst A37, 267.
Cromer and Mann (1968), Acta Cryst A24 321. (form factor)
Balyuzi (1975), Acta Cryst A31, 600. (Compton form factor)
JJ Hoyt, D de Fontaine, and WK Warburton (1984), J. Appl. Cryst. 17, 344. (Numerical integration of Kramers-Kronig relation)
Kissel (1990), Acta Cryst A46, 170. (f' correction term)

Computer Programs

S Brennan and PL Cowan (1992), "A suite of programs for calculating x-ray absorption, reflection and diffraction performance for a variety of materials at arbitrary wavelengths" Rev. Sci. Instrum. 63, 850. or
G Evans and RF Pettifer (2001), "CHOOCH: a program for deriving anomalous-scattering factors from X-ray fluorescence spectra" J. Appl. Cryst. 34, 82-86.
GD Smith, B Nagar, JM Rini, HA Hauptman & RH Blessing (1998). "The use of Snb to determine an anomalous scattering substructure" Acta Cryst D54, 799-804.
GM Sheldrick (1998). "SHELX: applications to macromolecules", in Direct methods for solving macromolecular structures (ed: S Fortier) pp 401-411. Dordrecht: Kluwer Academic Publishers.

Specific uses of single wavelength anomalous scattering in phase determination

BW Matthews (1966). "The Determination of the Position of Anomalously Scattering Heavy Atom Groups in Protein Crystals". Acta Cryst. 20, 230-239.
G Strahs & J Kraut (1968). "Low-resolution electron-density and anomalous-scattering-density maps of Chromatium high-potential iron protein". J Mol Biol. 35, 503-12. (Bijvoet difference Fourier method)
B-C Wang (1985). "Resolution of Phase Ambiguity in Macromolecular Crystallography" Methods Enzymol. 115, 90-111.
WA Hendrickson, JL Smith & S Sheriff (1985). "Direct Phase Determination Based on Anomalous Scattering" Methods Enzymol. 115, 41-55.
A Olczak, M Cianci, Q Hao, PJ Rizkallah, J Raferty, & JR Helliwell (2003). "S-SWAT (softer single-wavelength anomalous technique)" Acta Cryst. A59, 327-334.

Multiple Wavelength Techniques

WA Hendrickson (1985). "Analysis of Protein Structure from Diffraction Measurement at Multiple Wavelengths". Trans. ACA Vol 21.
J Karle (1980). "Some Developments in Anomalous Dispersion for the Structural Investigation of Macromolecular Systems in Biology". International Journal of Quantum Chemistry: Quantum Biology Symposium 7, 357-367.
J Karle (1989). "Linear Algebraic Analyses of Structures with One Predominant Type of Anomalous Scatterer". Acta Cryst. A45, 303-307.
A Pahler, JL Smith & WA Hendrickson (1990). "A Probability Representation for Phase Information from Multiwavelength Anomalous Dispersion". Acta Cryst. A46, 537-540.
TC Terwilliger (1994). "MAD Phasing: Bayesian Estimates of FA" Acta Cryst. D50, 11-16.
TC Terwilliger (1994). "MAD Phasing: Treatment of Dispersive Differences as Isomorphous Replacement Information" Acta Cryst. D50, 17-23.
R Fourme, W Shepard, R Kahn, G l'Hermite & IL de La Sierra (1995). "The Multiwavelength Anomalous Solvent Contrast (MASC) Method in Macrocolecular Crystallography". J. Synchrotron Rad. 2, 36-48.
E de la Fortelle & G Bricogne (1997) "Maximum-Likelihood Heavy-Atom Parameter Refinement for Multiple Isomorphous Replacement and Multiwavelength Anomalous Diffraction Methods". Methods in Enzymology 276, 472-494.
WA Hendrickson and CM Ogata (1997) "Phase Determination from Multiwavelength Anomalous Diffraction Measurements". Methods in Enzymology 276, 494-523.
J Bella & MG Rossmann (1998). "A General Phasing Algorithm for Multiple MAD and MIR Data" Acta Cryst. D54, 159-174.

Data used for examples and figures

JM Guss, EA Merritt, RP Phizackerley, B Hedman, M Murata, KO Hodgson, & HC Freeman (1989). "Phase determination by multiple-wavelength X-ray diffraction: crystal structure of a basic blue copper protein from cucumbers". Science 241, 806-811.

Further reading available via the web

Gwyndaf Evans (1994). "The method of Multiple wavelength Anomalous Diffraction using Synchrotron Radiation at optimal X-ray energies: Application to Protein Crystallography." Ph.D. thesis, University of Warwick.
V. Ramakrishnan and Valerie Biou (1997). "Treatment of MAD Data as a Special case of MIR" Methods in Enzymology, vol. 276, (C.W. Carter,Jr. and R.M. Sweet, Eds), pp 538-557, Academic Press, New York, 1997.

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Ethan A Merritt ©1996-2006/ / Biomolecular Structure Center at UW