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Journal Articles Acta crystallographica Section D : Structural biology [1993-...] Year : 2005

Bulk-solvent correction in large macromolecular structures.

Abstract

The estimation of the bulk-solvent contribution to the diffraction of a macromolecular crystal makes use of a solvent mask which delimits the bulk-solvent regions in the crystal. It is shown that the way this mask is usually defined in CNS contains a bias which can lead to absurd results in the case of very large structures, where the calculations can only be made on relatively coarse grids. A modified procedure is described and applied to 70S ribosome data at 5.5 A resolution. The B factor affecting the bulk solvent is also discussed. Even in this case of very high and widely variable atomic B factors, it seems sufficient to consider a constant and isotropic B factor for the bulk solvent. This is initially set to the average value of the atomic B factor, but can be refined.

Dates and versions

hal-00187729 , version 1 (15-11-2007)

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Bernard Rees, Lasse Jenner, Marat M. Yusupov. Bulk-solvent correction in large macromolecular structures.. Acta crystallographica Section D : Structural biology [1993-..], 2005, 61 (Pt 9), pp.1299-301. ⟨10.1107/S0907444905019591⟩. ⟨hal-00187729⟩
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