Disordered Structure Refinement

The Disordered Structure Refinement program (DSR), written by Daniel Kratzert, is designed to simplify the modeling of molecular disorder in crystal structures using SHELXL by George M. Sheldrick. It has a database of approximately 120 standard solvent molecules and molecular moieties. These can be inserted into the crystal structure with little effort, while at the same time chemically meaningful binding and angular restraints are set. DSR was developed because the previous description of disorder in crystal structures with SHELXL was very lengthy and error-prone. Instead of editing large text files manually and defining restraints manually, this process is automated with DSR.

The Disordered Structure Refinement program (DSR), written by Daniel Kratzert, is designed to simplify the modeling of molecular disorder in crystal structures using SHELXL by George M. Sheldrick. It has a database of approximately 120 standard solvent molecules and molecular moieties. These can be inserted into the crystal structure with little effort, while at the same time chemically meaningful binding and angular restraints are set. DSR was developed because the previous description of disorder in crystal structures with SHELXL was very lengthy and error-prone. Instead of editing large text files manually and defining restraints manually, this process is automated with DSR. REM DSR PUT/REPLACE "fragment" WITH (atoms) ON (atoms or q-peaks) PART 1 OCC -21 = RESI DFIX The DSR command must always start with REM so that SHELXL does not recognize this line as its own command. Which atom of the molecule fragment from the database corresponds to which atom or q-peak in the crystal structure is specified in the list following WITH and ON. By running dsr -r file.res the fragment fit is performed and the restraints transferred.

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