Open AccessThe solvent component of macromolecular crystals
Author(s) -
Weichenberger Christian X.,
Afonine Pavel V.,
Kantardjieff Katherine,
Rupp Bernhard
Publication year - 2015
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s1399004715006045
Subject(s) - solvent , crystallization , crystal (programming language) , molecule , chemical physics , crystal structure , chemistry , materials science , crystallography , organic chemistry , computer science , programming language
The mother liquor from which a biomolecular crystal is grown will contain water, buffer molecules, native ligands and cofactors, crystallization precipitants and additives, various metal ions, and often small‐molecule ligands or inhibitors. On average, about half the volume of a biomolecular crystal consists of this mother liquor, whose components form the disordered bulk solvent. Its scattering contributions can be exploited in initial phasing and must be included in crystal structure refinement as a bulk‐solvent model. Concomitantly, distinct electron density originating from ordered solvent components must be correctly identified and represented as part of the atomic crystal structure model. Herein, are reviewed (i) probabilistic bulk‐solvent content estimates, (ii) the use of bulk‐solvent density modification in phase improvement, (iii) bulk‐solvent models and refinement of bulk‐solvent contributions and (iv) modelling and validation of ordered solvent constituents. A brief summary is provided of current tools for bulk‐solvent analysis and refinement, as well as of modelling, refinement and analysis of ordered solvent components, including small‐molecule ligands.