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The usage and control of recent modifications of the program package XDS for the processing of rotation images are described in the context of previous versions. New features include automatic determination of spot size ...

A structure refinement method is described which does not use integrated neutron powder intensities, single or overlapping, but employs directly the profile intensities obtained from step-scanning measurements of the pow...

An account is given of the development of the SHELX system of computer programs from SHELX-76 to the present day. In addition to identifying useful innovations that have come into general use through their implementation...

Coot is a molecular-graphics application for model building and validation of biological macromolecules. The program displays electron-density maps and atomic models and allows model manipulations such as idealization, r...

The MOLSCRIPT program produces plots of protein structures using several different kinds of representations. Schematic drawings, simple wire models, ball-and-stick models, CPK models and text labels can be mixed freely. ...

The behaviour of Rogers's η parameter for enantiomorph-polarity estimation is examined theoretically and experimentally on simulated intensity data for seven well-assorted compounds. An alternative parameter x, based on...

The PROCHECK suite of programs provides a detailed check on the stereochemistry of a protein structure. Its outputs comprise a number of plots in PostScript format and a comprehensive residue-by-residue listing. These gi...

A number of extensions to the multisolution approach to the crystallographic phase problem are discussed in which the negative quartet relations play an important role. A phase annealing method, related to the simulated ...

This paper reviews the mathematical basis of maximum likelihood. The likelihood function for macromolecular structures is extended to include prior phase information and experimental standard uncertainties. The assumptio...

The results of a single-crystal structure determination when in CIF format can now be validated routinely by automatic procedures. In this way, many errors in published papers can be avoided. The validation software gene...

Materias / palabras clave: crystal structure determination, crystal engineering, structural chemistry; Science: Chemistry: Crystallography

Materias / palabras clave: crystal structure determination, structural chemistry, crystal engineering; Science: Chemistry: Crystallography

Materias / palabras clave: crystal structure, crystallography, crystallographic data; Science: Chemistry: Crystallography

Materias / palabras clave: crystallography, structural science, chemistry, biology, physics, materials science; Science: Chemistry: Crystallography

Materias / palabras clave: synchrotron radiation, x-ray free-electron lasers, serial femtosecond crystallography, x-ray imaging, x-ray absorption spectroscopy; Science: Physics: Nuclear and particle physics. Atomic energy. Radioactivity; Science: ...

Materias / palabras clave: organic chemistry, inorganic chemistry, crystallography, organometallic chemistry, organic process chemistry; Science: Chemistry: Inorganic chemistry; Science: Chemistry: Organic chemistry

Materias / palabras clave: supramolecular and nanoscale chemistry, computational and modeling chemistry, crystallography and physical methods, molecular chemistry, medicinal and bioinorganic chemistry, catalysis and organometallic chemistry; Scien...

Materias / palabras clave: superconductors; Science: Chemistry: Crystallography

Materias / palabras clave: mineralogy, geochemistry, petrology, crystallography, ore deposits; Science: Geology: Mineralogy

Materias / palabras clave: crystallography, structural geology, energy and mineral deposits, geodynamics, paleontology, geoethics; Science: Geology

Materias / palabras clave: organic synthesis, crystallography, spectroscopy, metal complex, biological activity, organometallic chemistry; Science: Chemistry

Materias / palabras clave: main group metals, synthesis, crystallography, spectroscopy, environment, toxicity; Science: Chemistry

Materias / palabras clave: materials, solid state, condensed matter physics, physics devices, chemical physics, crystallography; Science: Chemistry: Crystallography; Science: Chemistry: Physical and theoretical chemistry

Materias / palabras clave: pterin, neopterin, pteridines, folic acid, folates, heterocyclic compounds; Science: Chemistry: Crystallography