Accounting for nonuniformity of bulk‐solvent: A mosaic model
Fuente:
Wiley Open Access
Gespeichert in:
| Hauptverfasser: | , , , |
|---|---|
| Format: | Artículo Open Access |
| Veröffentlicht: |
Wiley
2024
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1867005231763554305 |
|---|---|
| author | Pavel V. Afonine Paul D. Adams Oleg V. Sobolev Alexandre G. Urzhumtsev |
| author_facet | Pavel V. Afonine Paul D. Adams Oleg V. Sobolev Alexandre G. Urzhumtsev Pavel V. Afonine Paul D. Adams Oleg V. Sobolev Alexandre G. Urzhumtsev |
| collection | Wiley Open Access |
| contents | Accounting for nonuniformity of bulk‐solvent: A mosaic model Pavel V. Afonine Paul D. Adams Oleg V. Sobolev Alexandre G. Urzhumtsev Protein Science AbstractA flat mask‐based model is almost universally used in macromolecular crystallography to account for disordered (bulk) solvent. This model assumes any voxel of the crystal unit cell that is not occupied by the atomic model is occupied by the solvent. The properties of this solvent are assumed to be exactly the same across the whole volume of the unit cell. While this is a reasonable approximation in practice, there are a number of scenarios where this model becomes suboptimal. In this work, we enumerate several of these scenarios and describe a new generalized approach to modeling the bulk‐solvent which we refer to as mosaic bulk‐solvent model. The mosaic bulk‐solvent model allows nonuniform features of the solvent in the crystal to be accounted for in a computationally efficient way. It is implemented in the computational crystallography toolbox and the Phenix software. 10.1002/pro.4909 http://onlinelibrary.wiley.com/termsAndConditions#vor |
| doi_str_mv | 10.1002/pro.4909 |
| format | Artículo Open Access |
| id | wiley_oa_10_1002_pro_4909 |
| institution | Wiley Open Access |
| license_str_mv | http://onlinelibrary.wiley.com/termsAndConditions#vor |
| publishDate | 2024 |
| publisher | Wiley |
| record_format | wiley_oa |
| spellingShingle | Accounting for nonuniformity of bulk‐solvent: A mosaic model Pavel V. Afonine Paul D. Adams Oleg V. Sobolev Alexandre G. Urzhumtsev Protein Science Accounting for nonuniformity of bulk‐solvent: A mosaic model Pavel V. Afonine Paul D. Adams Oleg V. Sobolev Alexandre G. Urzhumtsev Protein Science AbstractA flat mask‐based model is almost universally used in macromolecular crystallography to account for disordered (bulk) solvent. This model assumes any voxel of the crystal unit cell that is not occupied by the atomic model is occupied by the solvent. The properties of this solvent are assumed to be exactly the same across the whole volume of the unit cell. While this is a reasonable approximation in practice, there are a number of scenarios where this model becomes suboptimal. In this work, we enumerate several of these scenarios and describe a new generalized approach to modeling the bulk‐solvent which we refer to as mosaic bulk‐solvent model. The mosaic bulk‐solvent model allows nonuniform features of the solvent in the crystal to be accounted for in a computationally efficient way. It is implemented in the computational crystallography toolbox and the Phenix software. 10.1002/pro.4909 http://onlinelibrary.wiley.com/termsAndConditions#vor |
| title | Accounting for nonuniformity of bulk‐solvent: A mosaic model |
| topic | Protein Science |
| url | https://onlinelibrary.wiley.com/doi/10.1002/pro.4909 |