2q43: Difference between revisions

Revision as of 14:18, 4 May 2008

Ensemble refinement of the protein crystal structure of IAA-aminoacid hydrolase from Arabidopsis thaliana gene At5g56660

OverviewOverview

X-ray crystallography typically uses a single set of coordinates and B factors to describe macromolecular conformations. Refinement of multiple copies of the entire structure has been previously used in specific cases as an alternative means of representing structural flexibility. Here, we systematically validate this method by using simulated diffraction data, and we find that ensemble refinement produces better representations of the distributions of atomic positions in the simulated structures than single-conformer refinements. Comparison of principal components calculated from the refined ensembles and simulations shows that concerted motions are captured locally, but that correlations dissipate over long distances. Ensemble refinement is also used on 50 experimental structures of varying resolution and leads to decreases in R(free) values, implying that improvements in the representation of flexibility observed for the simulated structures may apply to real structures. These gains are essentially independent of resolution or data-to-parameter ratio, suggesting that even structures at moderate resolution can benefit from ensemble refinement.

About this StructureAbout this Structure

2Q43 is a Single protein structure of sequence from Arabidopsis thaliana. Full crystallographic information is available from OCA.

ReferenceReference

Ensemble refinement of protein crystal structures: validation and application., Levin EJ, Kondrashov DA, Wesenberg GE, Phillips GN Jr, Structure. 2007 Sep;15(9):1040-52. PMID:17850744 Page seeded by OCA on Sun May 4 14:18:06 2008

Proteopedia Page Contributors and Editors (what is this?)Proteopedia Page Contributors and Editors (what is this?)

OCA

@@ Line 1: / Line 1: @@
 [[Image:2q43.jpg|left|200px]]
- {{Structure
+<!--
-|PDB= 2q43 |SIZE=350|CAPTION= <scene name='initialview01'>2q43</scene>, resolution 2.000&Aring;
+The line below this paragraph, containing "STRUCTURE_2q43", creates the "Structure Box" on the page.
-|SITE=
+You may change the PDB parameter (which sets the PDB file loaded into the applet)
-|LIGAND=
+or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
-|ACTIVITY=
+or leave the SCENE parameter empty for the default display.
-|GENE= ILL2, At5g56660, MIK19.11 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=3702 Arabidopsis thaliana])
+-->
-|DOMAIN=<span class='plainlinks'>[http://www.ncbi.nlm.nih.gov/Structure/cdd/cddsrv.cgi?uid=PRK13009 PRK13009], [http://www.ncbi.nlm.nih.gov/Structure/cdd/cddsrv.cgi?uid=COG1473 AbgB], [http://www.ncbi.nlm.nih.gov/Structure/cdd/cddsrv.cgi?uid=pfam07687 M20_dimer]</span>
+{{STRUCTURE_2q43|  PDB=2q43  |  SCENE=  }}
-|RELATEDENTRY=[[1xmb|1XMB]]
-|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2q43 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2q43 OCA], [http://www.ebi.ac.uk/pdbsum/2q43 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2q43 RCSB]</span>
-}}
 '''Ensemble refinement of the protein crystal structure of IAA-aminoacid hydrolase from Arabidopsis thaliana gene At5g56660'''
@@ Line 30: / Line 27: @@
 [[Category: Levin, E J.]]
 [[Category: Wesenberg, G E.]]
-[[Category: at5g56660]]
+[[Category: At5g56660]]
-[[Category: auxin]]
+[[Category: Auxin]]
-[[Category: center for eukaryotic structural genomic]]
+[[Category: Center for eukaryotic structural genomic]]
-[[Category: cesg]]
+[[Category: Cesg]]
-[[Category: ensemble refinement]]
+[[Category: Ensemble refinement]]
-[[Category: hydrolase]]
+[[Category: Hydrolase]]
-[[Category: ill2]]
+[[Category: Ill2]]
-[[Category: indole-3-acetic acid]]
+[[Category: Indole-3-acetic acid]]
-[[Category: protein structure initiative]]
+[[Category: Protein structure initiative]]
-[[Category: psi]]
+[[Category: Psi]]
-[[Category: refinement methodology development]]
+[[Category: Refinement methodology development]]
-[[Category: structural genomic]]
+[[Category: Structural genomic]]
+''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May  4 14:18:06 2008''
-''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 04:44:27 2008''