Pre course (31/08/2021)
Massimo Nespolo, Gervais Chapuis
Main Topics: vectors including dots and cross product, matrix multiplication, waves, diffraction and interference phenomena, the probes of the structure of an ordered crystal to include X-rays, electrons and neutrons
Day 1 (01/09/2021)
Symmetry in Crystals
Main Topics: The ordered state of matter, symmetry operation
Diffraction from a crystal
Main Topics: Mathematical interpretation of the X-ray diffraction from a crystal, scattering by atoms, molecules and crystals, Bragg’s law, Miller indices, Ewald sphere.
Day 2 (02/09/2021)
Symmetry, Crystalline State and symmetry operations
Main Topics: Symmetry, Crystalline State and symmetry operation, International Tables
Day 3 (03/09/2021)
The physical and mathematical bases of solving the phase problem
Main Topics: The crystallographic phase problem, the Patterson function, the structure factor and its relationship to the diffracted intensity, structure factor normalization - E-values, ab initio phasing by direct methods and by dual space iterative algorithms.
Day 4 (04/09/2021)
Structure Refinement “Small Molecules”
Main Topics: refinement, atom type assignment, space group ambiguities, disorder and twinning.
Structure Refinement “Macromolesules”
Main Topics: Macromolecular crystallography, experimental phasing, molecular replacement phasing; density modification; refinement: combination of Xray data and prior knowledge (restraints and constraints).
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