1ejg: Difference between revisions

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[[Image:1ejg.~~gif~~|left|200px]]

[[Image:1ejg.png|left|200px]]

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~~'''~~CRAMBIN AT ULTRA-HIGH RESOLUTION: VALENCE ELECTRON DENSITY.~~'''~~

===CRAMBIN AT ULTRA-HIGH RESOLUTION: VALENCE ELECTRON DENSITY.===

~~==Overview==~~

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~~The charge density distribution of a protein has been refined experimentally. Diffraction data for a crambin crystal were measured to ultra~~-~~high resolution (0.54 A) at low temperature by using short~~-~~wavelength synchrotron radiation.~~ The ~~crystal structure was refined with a model for charged~~, ~~nonspherical~~, ~~multipolar atoms~~ to ~~accurately describe~~ the ~~molecular electron density distribution~~. ~~The refined parameters agree within 25% with our transferable electron density library derived from accurate single crystal diffraction analyses of several amino acids and small peptides~~. ~~The resulting electron density maps of redistributed valence electrons (deformation maps~~) ~~compare quantitatively well with a high~~-level quantum mechanical calculation performed on a monopeptide. This study provides validation for experimentally derived parameters and a window into charge density analysis of biological macromolecules.

The line below this paragraph, {{ABSTRACT_PUBMED_10737790}}, adds the Publication Abstract to the page

(as it appears on PubMed at http://www.pubmed.gov), where 10737790 is the PubMed ID number.

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==About this Structure==

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[[Category: Multipole refinement]]

[[Category: Valence electron density]]

''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on ~~Fri May~~ ~~2 15~~:10:37 2008''

''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jul 1 00:50:46 2008''

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-[[Image:1ejg.gif|left|200px]]
+{{Seed}}
+[[Image:1ejg.png|left|200px]]
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 {{STRUCTURE_1ejg|  PDB=1ejg  |  SCENE=  }}
-'''CRAMBIN AT ULTRA-HIGH RESOLUTION: VALENCE ELECTRON DENSITY.'''
+===CRAMBIN AT ULTRA-HIGH RESOLUTION: VALENCE ELECTRON DENSITY.===
-==Overview==
+<!--
-The charge density distribution of a protein has been refined experimentally. Diffraction data for a crambin crystal were measured to ultra-high resolution (0.54 A) at low temperature by using short-wavelength synchrotron radiation. The crystal structure was refined with a model for charged, nonspherical, multipolar atoms to accurately describe the molecular electron density distribution. The refined parameters agree within 25% with our transferable electron density library derived from accurate single crystal diffraction analyses of several amino acids and small peptides. The resulting electron density maps of redistributed valence electrons (deformation maps) compare quantitatively well with a high-level quantum mechanical calculation performed on a monopeptide. This study provides validation for experimentally derived parameters and a window into charge density analysis of biological macromolecules.
+The line below this paragraph, {{ABSTRACT_PUBMED_10737790}}, adds the Publication Abstract to the page
+(as it appears on PubMed at http://www.pubmed.gov), where 10737790 is the PubMed ID number.
+-->
+{{ABSTRACT_PUBMED_10737790}}
 ==About this Structure==
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 [[Category: Multipole refinement]]
 [[Category: Valence electron density]]
-''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May  2 15:10:37 2008''
+''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jul  1 00:50:46 2008''