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Real space refinement of crystal structures with canonical distributions of electrons.

ABSTRACT: Recurring groups of atoms in molecules are surrounded by specific canonical distributions of electrons. Deviations from these distributions reveal unrealistic molecular geometries. Here, we show how canonical electron densities can be combined with classical electron densities derived from X-ray diffraction experiments to drive the real space refinement of crystal structures. The refinement process generally yields superior molecular models with reduced excess electron densities and improved stereochemistry without compromising the agreement between molecular models and experimental data.

SUBMITTER: Ginzinger SW

PROVIDER: S-EPMC3234344 | biostudies-literature | 2011 Dec

REPOSITORIES: biostudies-literature

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Real space refinement of crystal structures with canonical distributions of electrons.

Ginzinger Simon W SW Gruber Markus M Brandstetter Hans H Sippl Manfred J MJ

Structure (London, England : 1993) 20111201 12

Recurring groups of atoms in molecules are surrounded by specific canonical distributions of electrons. Deviations from these distributions reveal unrealistic molecular geometries. Here, we show how canonical electron densities can be combined with classical electron densities derived from X-ray diffraction experiments to drive the real space refinement of crystal structures. The refinement process generally yields superior molecular models with reduced excess electron densities and improved ste ...[more]

PMID: 22153496

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