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Updated: Apr 13, 2026
07:55
An All-in-one Sample Holder for Macromolecular X-ray Crystallography with Minimal Background Scattering
Published on: July 6, 2019
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The solvent component of macromolecular crystals.
Christian X Weichenberger1, Pavel V Afonine2, Katherine Kantardjieff3
1Center for Biomedicine, European Academy of Bozen/Bolzano (EURAC), Viale Druso 1, Bozen/Bolzano, I-39100 Südtirol/Alto Adige, Italy.
Summary
This review covers bulk solvent modeling in biomolecular crystallography. Understanding disordered and ordered solvent components is crucial for accurate crystal structure refinement and phase improvement.
Area of Science:
- Crystallography
- Structural Biology
- Biochemistry
Background:
- Biomolecular crystals contain significant amounts of mother liquor, forming disordered bulk solvent.
- This bulk solvent contributes to scattering and must be modeled for accurate crystal structure analysis.
- Ordered solvent components within the crystal lattice also require identification and modeling.
Purpose of the Study:
- To review methods for estimating and modeling bulk solvent content in biomolecular crystals.
- To discuss the application of bulk solvent density modification for improving crystallographic phases.
- To outline strategies for modeling and validating ordered solvent constituents, including ligands.
Main Methods:
- Probabilistic estimation of bulk solvent content.
- Density modification techniques applied to bulk solvent.
- Development and application of bulk solvent models for refinement.
- Identification, modeling, and validation of ordered solvent components.
Main Results:
- Bulk solvent modeling is essential for accurate crystal structure refinement.
- Bulk solvent density modification can enhance crystallographic phasing.
- Correctly modeling ordered solvent components improves structural models.
- Current tools facilitate bulk solvent analysis and refinement.
Conclusions:
- Accurate modeling of both disordered bulk solvent and ordered solvent is critical in biomolecular crystallography.
- These modeling approaches aid in phase determination and refinement, leading to higher resolution structures.
- The review provides a summary of current methodologies and tools for solvent analysis.
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