ShelXle

Crystallographers often encounter challenges in visually interpreting and manipulating the complex data associated with crystal structures. ShelXle addresses this common issue by providing a user-friendly environment that allows you to visualize crystal structures, input data, and monitor refinement progress seamlessly.

The program comes with an intuitive interface for handling three-dimensional structural information, making crystallographic tasks more accessible and efficient. While on the left you can preview the graphic representation of the crystal structure you are analyzing, on the right you can check out further valuable details about it.

It is worth mentioning that the data from the dedicated information window are stored internally as HTML files, so you can easily copy and paste into word-processing programs for further analysis.

The information window not only includes crystallographic symmetry operators but also provides detailed data such as distances, angles, torsion angles, and differences in mean-square displacement amplitudes (DMSDAs).

It offers valuable statistical details of electron density maps and reveals the values and usage frequency of free variables, offering crystallographers a centralized hub for critical information.

Syntax highlighting, a fundamental feature, vividly distinguishes SHELXL commands with a dark red over light green palette, aiding in code comprehension. Blue shades indicate permanent and temporary comments, with a unique distinction for the latter.

Any lines exceeding 80 characters trigger a distinctive red background color, as characters beyond column 80, a constraint originating from punched cards, are disregarded by SHELXL.

The editor intelligently suggests commands as you type, facilitating a seamless coding experience. Noteworthy is its ability to track 'free variables’, providing interpretations on hover. Atom selection, search and replace tools, and the flexibility to manipulate windows further enrich the editing process.

ShelXle's editor seamlessly integrates into the crystallographic workflow, offering an array of features designed for precision and efficiency.