This paper reviews the recent advances in computational template-based structural modelling and proposes the subclustering of protein domain superfamilies to guide the template-selection process.

A new crystal structure of quercetin monohydrate determined by X-ray diffraction is described. A transferred aspherical atom model is used for electron-density modelling. The resulting electron-density distribution and derived quantities are compared with the theoretical multipolar atom model.

Five different methods for approximation of hydrogen-atom parameters in charge density analysis and structural properties derived from these parameters are compared with results from neutron diffraction data.

This work demonstrates how the combination of resonant and non-resonant X-ray emission spectroscopies supplemented with theoretical modelling allows for quantitative analysis of electronic states around Fermi, band gap energies and strength of crystal field splitting in 5d transition metal and metal-oxide materials.

A detailed theoretical and experimental comparison of dark-field electron holography and high-resolution X-ray diffraction is performed. Both techniques are applied to measure elastic strain in an array of metal–oxide–semiconductor field-effect transistors (MOSFETs) and the role of the geometric phase is emphasized.

A pseudocubic parameterization of the O₄ tetrahedra of quartz and its structural analogue GeO₂ at variable temperatures allows direct calculation of tetrahedral tilt angle, the microscopic order parameter of the α↔β phase transition. The crystal structures at interpolated or extrapolated temperatures can also be predicted.

The structures of centrosymmetric perovskites (ABX₃) are modelled by transforming crystallographic data into a Cartesian space defining BX₆ octahedral tilting and distortion. Structural evolution and phase transitions under variable (p–T–X)-conditions are analysed and predicted.

Four complementary analytical methods are applied to two direct opposites, a polymorphic organic compound and a set of relatively structurally invariant derivatives of a single compound. A general parameterization is proposed.

High-resolution crystal structures of the oncoprotein Rcl in complexes with apoptotic nucleotides have been solved by molecular replacement using combined information from NMR, SAXS and fold recognition.

Different X-ray refinement methods for modelling hydrogen bonds in the compound L-phenylalaninium hydrogen maleate are compared. It is found that Hirshfeld atom refinement (HAR) produces bond lengths involving hydrogen atoms in agreement with benchmarking results from neutron diffraction, and it is the only X-ray method to obtain a symmetric hydrogen site in the intramolecular hydrogen bond of this compound. Residual-density distributions in HAR are better than in the multipole-based models.