At the resolution available from most macromolecular crystals, the X-ray data alone are insufficient to lead to a chemically reasonable structure, so stereochemical restraints are essential. These usually restrain bond lengths, bond angles, planes and chiral volumes. The definition of these restraints and where the values come from are described. A dictionary entry contains information about the atom types, their connectivity and all the appropriate restraints. Torsion angles are not usually restrained, but they do have optimum values. In the special case of flexible five- and six-membered rings, including pentose and hexose sugars, the ring pucker is defined by combinations of torsion angles and the pucker affects the position of substitue...
The thesis illustrates the usefulness and importance of single crystal X-Ray structure determination...
The ability to predict the properties of a crystal structure before any empirical analysis or labora...
The paper deals with the nature of the intermolecular forces and the laws governing these, which pla...
Improvements in structural biology methods, in particular crystallography and cryo-electron microsco...
One of the great challenges in refining macromolecular crystal structures is a low data-to-parameter...
Crystallographic restraints are widely used during refinement of small-molecule and macromolecular c...
Chemical restraints for use in macromolecular structure refinement are produced by a variety of meth...
The rigid-bond model [Hirshfeld (1976). Acta Cryst. A32, 239–244] states that the mean-square displa...
The ability to anticipate the shape adopted by flexible molecules in the solid state is crucial for ...
In order to investigate the influence of two or more polar groups on packing modes of molecules, cry...
Knowledge of three-dimensional (3D) molecular structures is crucial for scientific advances in field...
IV Abstract Nucleic acids (NA) are biochemical macromolecular substances essential for all living or...
Restraint dictionaries are used during macromolecular structure refinement to encapsulate intramolec...
Copyright © 1998 American Chemical SocietyA combined crystallographic and theoretical study into the...
The crystallographically determined bond length, valence angle, and torsion angle information in the...
The thesis illustrates the usefulness and importance of single crystal X-Ray structure determination...
The ability to predict the properties of a crystal structure before any empirical analysis or labora...
The paper deals with the nature of the intermolecular forces and the laws governing these, which pla...
Improvements in structural biology methods, in particular crystallography and cryo-electron microsco...
One of the great challenges in refining macromolecular crystal structures is a low data-to-parameter...
Crystallographic restraints are widely used during refinement of small-molecule and macromolecular c...
Chemical restraints for use in macromolecular structure refinement are produced by a variety of meth...
The rigid-bond model [Hirshfeld (1976). Acta Cryst. A32, 239–244] states that the mean-square displa...
The ability to anticipate the shape adopted by flexible molecules in the solid state is crucial for ...
In order to investigate the influence of two or more polar groups on packing modes of molecules, cry...
Knowledge of three-dimensional (3D) molecular structures is crucial for scientific advances in field...
IV Abstract Nucleic acids (NA) are biochemical macromolecular substances essential for all living or...
Restraint dictionaries are used during macromolecular structure refinement to encapsulate intramolec...
Copyright © 1998 American Chemical SocietyA combined crystallographic and theoretical study into the...
The crystallographically determined bond length, valence angle, and torsion angle information in the...
The thesis illustrates the usefulness and importance of single crystal X-Ray structure determination...
The ability to predict the properties of a crystal structure before any empirical analysis or labora...
The paper deals with the nature of the intermolecular forces and the laws governing these, which pla...