Diffraction intensities and new X-ray sources; symmetry of diffraction image and space group determination; calculation of structure factor amplitudes-data reduction: errors of intensity measurements, polarisation and Lorentz factors, temperature parameters, intensity corrections due to sample deterioration, absorption; Fourier transformations in crystallography: theory, algorithms and application; structure factors and structure factor amplitudes; intensities and distribution functions for centrosymmetric and noncentrosymmetric crystals; Wilson statistics-calculation of temperature factor and absolute scale of intensities; the unitary and normalised structure factors, the reciprocal space in structure analysis; procedures for structure factor phase determination-direct methods based on algebraic methods and probability functions; vector methods for phasing-Patterson function: Harker lines and planes; isomorphous replacement-single (SIR) and multiple (MIR), Rossmann's method, translation and rotation functions; anomalous dispersion-phasing and absolute configuration and conformation determination; Fourier synthesis, electron-density maps and molecular structure determination; structure refinement: least-squares method- stereochemical constraints and molecular dynamics; Fourier analysis-modified electron-density maps: use of square function, nonlinear functions for improving resolution (solvent flattening, molecular averaging); numerical and graphical procedures for visualisation of molecular and crystal structures, calculation of molecular geometry, evaluation and interpretation of the structure, crystallographic databases, molecular graphics.
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- OBVEZNA LITERATURA:
C. Giacovazzo: Fundamentals od Crystallography, Oxford University Press, Oxford 1992.
G. M. Sheldrick, C. Kruger, R. Godard (ur.): Crystallographic Computing 3: Data Collection, Structure Determination, Proteins and Databases, Clarendon Press, Oxford 1985.
U. Shmueli (ur.): International Tables for Crystallography, vol. B, International Union of Crystallography, Kluwer Academic Publishers, Dordrecht 1993.
A. C. J. Wilson (ur.): International Tables for Crystallography, vol. C, International Union of Crystallography, Kluwer Academic Publishers, Dordrecht 1995.
J. Drenth: Principles of Protein Crystallography, Springer, Heidelberg 1994.
D. E. McRee: Practical Protein Crystallography, Academic Press, London 1993.
T. L. Blundell, L. N. Johnson: Protein Crystallography, Academic Press, London 1976.
C. Giacovazzo: Direct Methods in Crystallography, Academic Press, New York 1980.
M. F. C. Ladd, R. A. Palmer: Theory and Practice of Direct Methods in Crystallography, Plenum Press, New York 1980.
D. Blow: Outline of Crystallography for Biologist, Oxford University Press, Oxford 2002.
A. McPherson: Introduction to Macromolecular Crystallography, Wiley-Liss, Hoboken, New Jersey 2003.
A.M. Lesk: Introduction to protein architecture, Oxford University Press, Oxford 2001.
P.E. Bourne, H. Weissig, Edt. Structural Bioinformatics, Wiley-Liss, New York 2003.
- DOPUNSKA LITERATURA:
revijalni članci i znanstvene monografije
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Pristupačnost
