BIOINORGANIC CHEMISTRY A Short Course Second Edition

80 INSTRUMENTAL METHODS the crystal and thed spacing of the crystal according to Bragg ’ s law as shown in equation 3.2 : (^) nd ...

While extended X - ray absorption fi ne structure (EXAFS) in general does not give direct information about the geometry of liga ...

82 INSTRUMENTAL METHODS and Cu – S shell is necessary to obtain an adequate fi t to the EXAFS data. Therefore it was concluded t ...

X-RAY CRYSTALLOGRAPHY 83 density functional theory. The data were fi t with a Fe · · · Cu distance of ∼ 3.72 Å. Very little chan ...

84 INSTRUMENTAL METHODS 3.3.2 Crystallization and Crystal Habits, Protein structure determination using X - ray crystallography ...

X-RAY CRYSTALLOGRAPHY 85 symmetry axis in an X - ray beam path and observing the X - ray pattern as the crystal oscillates over ...

86 INSTRUMENTAL METHODS through lattice points, and these repeat regularly throughout the crystal. Paral- lel planes are equidis ...

X-RAY CRYSTALLOGRAPHY 87 relationships between the molecules. Common symmetry operations are two - or threefold screw (rotation) ...

88 INSTRUMENTAL METHODS One deduces the space group from the symmetry in the crystal ’ s diffraction pattern and the systematic ...

X-RAY CRYSTALLOGRAPHY 89 sphere of refl ection, is reciprocal to the wavelength of X - ray radiation — that is, 1/ λ. The recipr ...

90 INSTRUMENTAL METHODS displayed in the form of an ellipsoid of vibration, commonly so that the vibrat- ing atom has a 50% chan ...

X-RAY CRYSTALLOGRAPHY 91 In the presence of ethanol, the deoxy complex was found to bind dioxygen reversibly, noncooperatively, ...

92 INSTRUMENTAL METHODS dynamic and static disorder. Because of protein crystal disorder, the diffraction pattern fades away at ...

X-RAY CRYSTALLOGRAPHY 93 synchrotron radiation. Anomalous scattering occurs when the electrons in atoms can no longer be conside ...

94 INSTRUMENTAL METHODS refi nements can yield R - factors in the range of 10 – 20%. An example taken from reference 11 is instr ...

X-RAY CRYSTALLOGRAPHY 95 radiation. Synchrotron radiation is tunable to wavelengths at or below 1 Å , an advantage for the multi ...

96 INSTRUMENTAL METHODS a major role in muscle contraction – relaxation cycles and are responsible for transporting calcium into ...

X-RAY CRYSTALLOGRAPHY 97 reference 19. A solvent - fl attened map (solvent fl attening techniques improve electron density maps) ...

98 INSTRUMENTAL METHODS 3.4 Nuclear Magnetic Resonance, 3.4.1 Theoretical Aspects, While chemists are usually concerned with the ...

NUCLEAR MAGNETIC RESONANCE 99 nucleus fi nds itself. This variation results in the “ chemical shift effect ” (to be explained fu ...