Estimates small (SM) and macromolecular (MM) crystal structures by single crystal X-ray and neutron diffraction. SHELX can be used for searching for disulfides with a fixed S–S distance in the peak-search routine of the dual-space direct methods. It can be useful to construct a polyalanine trace for proteins. This tool can serve for the investigation of single isomorphous replacement with anomalous scattering (SIRAS) data in which anomalous scatterers have been introduced.
Offers a platform dedicated to the analysis of X-Ray diffraction data, including crystals with very high mosaicity. HKL-2000 proposes a toolkit composed of three different applications coordinated to allow users to perform mosaicity refinement during processing as well as 3D processing. Besides, the program can generate a report which compiles statistics and graphs usable in further publications.
Reduces and analyzes raw crystallographic data. xia2 is a standalone software able to automate the study of X-ray diffraction data from images to scaled intensities and structure factor amplitudes. This software can be applied for tasks in pharmaceutics or in benchmarking for guiding choices of equipment. Additionally, the program can be extendable in a way to be fitted to specific needs of crystallographers.
Allows users to visualize solid shaded ribbon models of macromolecules. RIBBONS is a standalone software that includes features for (i) analyzing crystallographic results, (ii) displaying molecular models, and (iii) generating publication quality images. The application is able to handle files to create lists of spheres, cylinders, or triangles for display as well as restore the current orientation of submitted files.
An integrated drug discovery software. MOE is able to track design ideas and ligand modifications with property models, produce correlation plots to visualize Structure, Property, Activity Relationships and visualize hydrophobic and charged protein surface to study aggregation prone regions. It can also automatically align and superpose antibody structures using the MOE Project protocol, generate and search advanced antibody queries with the Project Search application and build full length Ig structures including bispecifics with the Antibody Homology Modeler.
Assists users in handling of structural and biophysical problems. PCSB is a package that has several applications, such as peptide parameter calculation, automatization of circular dichroism (CD) data processing or fluorescence data processing, alignement of three-dimensional structures, calculation of rotation axes, searching of anomalous scattering factors, symmetry operations or calculation of the Matthews coefficient.
Discovers the presence of RNA stems in macromolecular crystals. RIBER/DIBER employs diffraction data alone to determine nucleic acid content of a crystal. It aims to retrieve double-stranded B-DNA and not double-stranded A-RNA. This tool can be useful to choose most promising crystals for the diffraction and structure solution, that is an essential factor to optimize the success in structure determination.