Published in

Wiley, Proteins: Structure, Function, and Bioinformatics, 3(28), p. 303-312, 1997

DOI: 10.1002/(sici)1097-0134(199707)28:3<303::aid-prot1>3.0.co;2-d

Wiley, Proteins: Structure, Function, and Bioinformatics, 3(28), p. 303-312

DOI: 10.1002/(sici)1097-0134(199707)28:3<303::aid-prot1>3.3.co;2-n

Links

Tools

Export citation

Search in Google Scholar

A multicopy modeling of the water distribution in macromolecular crystals

This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Orange circle
Postprint: archiving restricted
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

A multicopy protocol is proposed for modeling macromolecular hydration using diffraction experimental data (X-ray or neutron) to search for a better description of delocalized water sites than that given by point water models. The model consists of one macro-molecule and several copies of each water molecule, refined simultaneously against diffraction data using molecular dynamics techniques. The protocol was applied to BPTI and an RNA tetradecamer. The sites defined by the different copies range from very ordered ones to continuous channels; they fit the density maps and agree with the diffraction amplitudes with an accuracy comparable with usual crystallographic methods. The delocalization of water in channels agrees with the high mobility observed in NMR experiments.