Stereochemically restrained refinement of macromolecular structures.

By W. Hendrickson. 1985

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Towards automated crystallographic structure refinement with phenix.refine (2012, background): “The filtered peaks are treated as new water O atoms with isotropic or anisotropic ADPs as specified by the user.”
Crystal structure determination and refinement via SIR2014 (2015, background): “Extra chemical information can be introduced in the form of restraints on distances, or by requiring that an energetically stable solution should not contain overlapping atoms (anti-bumping restraints) (Hendrickson, 1985).”
X-PLOR Version 3.1: A System for X-ray Crystallography and NMR (1992, methodology): “This is the method used, for example, by the refinement program PROLSQ (Hendrickson 1985).”
The Phenix Software for Automated Determination of Macromolecular Structures (2011, background): “Alternatively, it is also possible to apply more traditional NCS restraints, where related molecules are superposed, the average coordinate calculated and all molecules restrained to the average[63].”
Flexible torsion-angle noncrystallographic symmetry restraints for improved macromolecular structure refinement (2014, methodology): “Alternatively, constraint-based approaches improve the data-toparameter ratio by requiring NCS-related regions to be identical, such as the methods described in Hendrickson (1985) and Kleywegt (1996).”