CRYSTALLOGRAPHY CONGRESS 2020

X-ray Crystallography is a scientific method used to determine the arrangement of atoms of a crystalline solid in three dimensional (3D) spaces. This technique makes use of the interatomic spacing of many crystalline solids by employing them as a diffraction gradient for x-ray light. X-ray crystallography is the application used for neutron scattering to the find the atomic or magnetic structure of any crystal or material. The process of determination of a sample is done by placing the sample in a beam of thermal or cold neutrons to observe a diffraction pattern that gives details about the structure of the material. This neutron diffraction technique is same as X-ray diffraction but of their different scattering properties, neutrons and X-rays will give the same information about the beams X-Rays are mostly used for the high resolution analysis of strong x-rays from synchrotron radiation that are mostly used for the shallow depths or thin specimens but neutrons have high penetration depth.

In this method crystal computing is fundamental methods used for the formation of the different crystals. There are various techniques available; they are most frequently used and have been selected for the axis transformations and geometric calculations of the single crystal — bond angles, torsion angles, distances between principal axes of the quadratic forms, metric considerations on the lattices and structure factors.  The most widely used method in computing is the least squares method and it has main crystallographic applications while attention is also related to some different techniques. This computing method also covers the reciprocal lattice, which is very useful in diffraction geometry.

The crystal or any material growth is a most important part of a crystallization process, and it consists of new atoms, ions, or polymer strings into the characteristic arrangement of a crystalline called the Bravais lattice. The crystal growth always follows an initial stage of both homogeneous and heterogeneous (surface catalysed) nucleation. X- Ray beams are used to examine the basic properties of solids, fluids or gels. Photons will interact with electrons, and give information about the vacillations of electronic densities of the different matter. The process of crystal growth produces a crystalline solid whose atoms or molecules are typically closely packed, with fixed and same positions in space relative to one another. The crystalline state of matter is differentiated by a distinct structural rigidity and high resistance to deformation. Many crystalline solids have high values of Young's modulus and shear modulus of elasticity. These are same with most liquids or fluids, which have a low shear modulus, and also exhibit the macroscopic viscous flow.

Chemical crystallography is an application of diffraction techniques to the study of structural chemistry. A frequent purpose is the identification of natural products, or of the products of synthetic chemistry experiments; however detailed molecular geometry, inter molecular interactions and absolute configurations can also be studied. Different chemical Structures are studied as a function of temperature, pressure, application of electromagnetic radiation, magnetic or electric field: these kind studies comprises of only small minority of the total structures. The single crystal is used in x-ray diffraction to find the structure of a chemical compound that has been historically classified as 'Chemical Crystallography'. Most of these difficulties can be mostly overcome by employing more powerful radiation sources as the extent of diffraction depends on the number of electrons an atom has, and finding the positions of hydrogen atoms using X-ray diffraction can be difficult.

Biology in Crystallography is the structural biology that helps us to see the detail that are missing from the view and also consequently as a powerful tool to unpick the intricate and also exquisite choreography of life. For centuries, we have been able to visualize structures inside a cell, but even the most powerful microscopes are limited in the detail they provide, either by the sheer physical  boundaries of magnification, or because the samples themselves are not alive and working. Structural biology methods delve beneath these limits bringing molecules to live in three Dimensions and into sharper focus. It has reached to the very limits of how a molecule works and how its function can be modified. Proteins are built with a DNA template and the string of amino acids then synthesized into very complex loops, sheets and coils – it might be seen like a tangle, but these structures indicate how the protein will interact with other structures around it in order to undertake its role in the cell. The elegant structures of crystals and the complexes that are formed can be breath-taking in their logic and symmetry, but they are also useful in helping us to understand how cells actually work. Most of the shapes, sizes and assemblies of molecules can be assigned to various compartments in cells and thus put into context with their surrounding environment.

Nuclear Magnetic Resonance (NMR) crystallography is a type method that uses primary NMR spectroscopy to find the structure of different solid materials in the atomic scale. So the solid-state NMR spectroscopy will be used primarily, and possibly supplemented by quantum chemistry calculations (e.g. density functional theory), powder diffraction etc. If crystals is grown is properly and uniquely, any crystallographic method can generally be used to determine the crystal structure and in case of organic compounds the molecular structures and molecular packing. The main use of NMR crystallography is in determining micro crystalline materials which are used to this method but not to X-ray, neutron and electron diffraction. This is largely used because interactions that are short range are measured in NMR crystallography.

Novel materials have major roles in different fields of engineering; they are given by different structures and materials, to our knowledge to the physical and the virtual world. It should be obvious that all matters are made of crystal materials. From the past it can be seen that there are only about hundred different types of molecules in the entire world. There are same hundred different molecules that shape a great and many different substances including the air we inhale to metal the used to bolster many tall structures. Metals that carry unique property of pottery, and earthenware production are uniquely in contrast to polymers. The properties of materials depend upon the iotas that are utilized and how they are made together. The structure of different novel materials can be differentiated by the general extent of different elements. The nuclear structure of any novel material basically influences the substance's physical, warm, electrical, attractive, and optical properties. Also the micro-structure and macro-structure can influence these properties but they mostly affect the mechanical properties and the rate of concoction response. The properties of the novel material offer intimations with the structure of the different novel material.

Neutron Crystallography is a type of method that can supplement X ray-beam crystallography for the determination of small crystals, both inorganic, natural, and proteins, for example, the layer proteins, that have the substantial 3-dimensional precious stones are required for that procedure. Different protein structures are taken from either 2-dimensional sheets or helices, polyhedrons, or scattered individual proteins. Neutron can be used in the place of X ray-beams and on account of electrons interface more easily with molecules than that of X-Ray beams do. In this case, X-beams will go through a thin 2-dimensional precious stone that will be diffracting altogether, though electrons can be used to model a picture. On the other hand, the solid interaction between electrons and protons will make thick gems impenetrable to electrons. The major drawback in X ray-beam crystallography is when checking the stages in the diffraction design. As the X-beam focal point is predicted, it is hard to model a structure of the different gems that are being diffracted.

The first law of thermodynamics, energy can neither be created nor destroyed. However we still need to be conservative in usage because of the efficiency, we cannot make full use of the energy. Large amount of energy is wasted. So how can we minimize energy waste and how can we reuse the wasted energy becomes critical in energy saving. Nanotechnology is considered to be one of the most important future technologies involving several disciplines of science including solid state physics, solid state chemistry, solid state ionic, materials engineering, medical science and biotechnology. Manipulating matter at the manometer scale, using building blocks with dimensions in the Nano-size range, makes it possible to design and create new materials with unprecedented functionality and novel or improved properties. Nanostructured materials made of Nano sized grains or nanoparticles as building blocks, have a significant fraction of grain boundaries with a high degree of disorder of atoms along the grain boundaries (or particle surfaces), and a large ratio of interface (or surface) area to volume.

Structural Chemistry plays major role in the field of Crystallography is related to structure, with primary focus on the field of structural chemistry. The scope of structural chemistry is very broad and offers interdisciplinary research results in crystallography and different kinds of spectroscopy. It also includes areas of crystal chemistry and physics and their role in molecular structure. This method provides the latest information in all related fields for effective and rapid communication among the audience which includes engineers, researchers and students. Structural chemistry highlights interesting research enabled by the determination, calculation or analysis of small-molecule crystal and molecular structures in the chemical sciences.

Nanotechnology is a leading interdisciplinary science that is emerging as a distinctive field of research. Its advances and applications will result in technical capabilities that will allow the development of novel nanomaterial’s with applications that will revolutionize the industry in many areas. Nanoparticles are one of the cornerstones of nanotechnology. Indeed, even though the research in this field has been underway for a long time, many present and future applications are based on nanoparticles. The development of nanotechnology can be approached from several directions; microscopic physics, microelectronics, materials nanotechnology, and cluster science. The different possible structures include Nano rods, nanoparticles, fullerenes, nanotubes, and layered materials. The status and prospects of protein micro crystallography (MPX) at high brilliance synchrotron radiation sources are reviewed. We discuss emerging trends in miniaturizing sample environments for serial crystallography (SX) experiments allowing manipulation and positioning of biological objects down to Nano scale dimensions with low contact forces.

The development of the crystal structure has been more powerful development that has led to most important technological advancements in recent history of Crystallography. But the physical and computational means related to the enhancing computational capabilities at the device or material levels have also started making very challenging set of situation for keeping electronic devices cool, a most important factor in determining their speed, efficiency, and reliability. As there are many advances in Nano-electronics and also in the emergence of new application such as three-dimensional chip stack architectures and also in the flexible electronics, now than ever there are needs and opportunities for the novel materials to help in addressing some of these thermal management challenges and also in the future development of the novel materials.

These methods uses two primary crystallographic techniques used for studying polymer structure, X-ray fibre diffraction analysis and polymer electron crystallography, are described in this chapter. X-ray fibre diffraction analysis is a collection of crystallographic techniques used to determine molecular and crystal structures of molecules, or molecular assemblies that form specimens in which the molecules, assemblies or crystallites are approximately parallel but not otherwise ordered. The theory and techniques of structure determination by X-ray fibre diffraction analysis are reviewed.

Mineralogy is geological resources of major economic importance. Most of them are crystalline which explains the important role played by crystallography in their study. Minerals may occur either massive or forming characteristic geometric forms known as crystals. Max von Laue discovered the diffraction of X-rays by crystals and almost immediately diffraction methods were applied to the structural characterization of minerals. One early success of X-ray crystallography was the structural classification of silicate minerals. However, application of X-ray diffraction was not limited to minerals. It was soon used for the structural characterization of molecular crystals as well and, later on, even of proteins. Nowadays, crystallography is commonly employed in many branches of experimental sciences such as physics, chemistry, biochemistry, and geology among others. Mineralogy is basically the science of minerals, which includes their crystallography, chemical composition, physical properties, genesis, their identification and their classification. Mineralogy is one of the branches in science of Geology and there are also related subjects such as Nano materials, material science, and metallurgy and Nano science. We have reviewed the historical perspective of the science of mineralogy, cited some of the evidences for the prehistoric uses of minerals and rocks, and described some of the principle applications of the science of mineralogy.

Neutron diffraction scattering in inorganic crystals is the application used for neutron scattering to the find the atomic or magnetic structure of any crystal or material. The process of determination of a sample is done by placing the sample in a beam of thermal or cold neutrons to observe a diffraction pattern that gives details about the structure of the material. This neutron diffraction technique is same as X-ray diffraction but of their different scattering properties, neutrons and X-rays will give the same information about the beams X-Rays are mostly used for the high resolution analysis of strong x-rays from synchrotron radiation that are mostly used for the shallow depths or thin specimens but neutrons have high penetration depth.

The method protein crystallography is the new method that has a high-resolution X-ray sources that are currently made, like the LCLS in Stanford and the EXFEL in Hamburg, new methods of data acquisition may become possible only for the structural characterization of Nano-meter sized material that are made up to atomic resolution. In our computational crystallography there are subgroup that are developed for the new crystallographic methods and approaches for developing the ultra-fast structural changes in both micro- and macro-molecular structures and assemblies of both non-periodic or quasiperiodic type. This field of crystallography has been evolved together with the developments in computer science and molecular biology, making three-dimensional structure determination of complex or crystal faster and easy for biological assemblies in this method.

There are different properties of crystallography used to find the crystal diffraction and Precession electron diffraction (PED) is one of the methods to gather the electron diffraction patterns in a type of microscope called transmission electron microscope (TEM). Using this method the patterns are seen by processing an incident electron beam across the central axis of the microscope, then there is PED pattern that is formed by integration along the diffraction patterns. These patterns will produce a quasi-kinematical diffraction pattern that is mostly used as input for the direct methods algorithms to understand the crystallography structure of any sample or crystal.

Crystallography method is used to study different materials that form crystals like salts, metals, minerals, semiconductors, as well as various inorganic, organic and biological molecules. It is also used determine the electron density, the mean positions of the atoms in the crystal and their chemical bonds, disorder and various other information. Crystallography has been a used widely for the extraction of compounds in milk and any other types of information obtained through structure function relationship. Although more detailed information from X-ray analysis has been secured from substances which are commonly known to be crystalline, it has been surprising to find substances commonly thought of as being non-crystalline as actually having a partially crystalline structure and that this structure can be changed by heat treatment, pressure, stretching, etc. Casein is an example of the latter class of proteins. Stewart has shown that even solutions tend to assume an orderly arrangement of groups within the solution.

Future challenges for crystallography in structure-based drug discovery are in the fields of data validation, data mining and data management. State-of-the-art validation methodologies in protein crystallography have been broadly documented.  However, successful application of these validation principles requires continuous efforts. Easy-to-use and sophisticated tools for the critical assessment and realistic interpretation of macromolecular model coordinates are still in short supply. Advanced tools designed to tackle the mentioned pitfalls should be of particular interest. These include tools for the visualization and analysis of structure determination statistics, atomic displacement and translation liberation screw motions (TLS) parameters, and structural fluctuations, as well as validation protocols for verifying stereochemistry and agreement with the electron density of all heterogeneous regions of macromolecular models.