2q3w

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[[Image:2q3w.png|left|200px]]
 
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==Ensemble refinement of the protein crystal structure of the cys84ala cys85ala double mutant of the [2Fe-2S] ferredoxin subunit of toluene-4-monooxygenase from Pseudomonas mendocina KR1==
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The line below this paragraph, containing "STRUCTURE_2q3w", creates the "Structure Box" on the page.
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<StructureSection load='2q3w' size='340' side='right'caption='[[2q3w]], [[Resolution|resolution]] 1.48&Aring;' scene=''>
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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== Structural highlights ==
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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<table><tr><td colspan='2'>[[2q3w]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Pseudomonas_mendocina Pseudomonas mendocina]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2Q3W OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2Q3W FirstGlance]. <br>
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or leave the SCENE parameter empty for the default display.
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.48&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=FES:FE2/S2+(INORGANIC)+CLUSTER'>FES</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>
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{{STRUCTURE_2q3w| PDB=2q3w | SCENE= }}
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=2q3w FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2q3w OCA], [https://pdbe.org/2q3w PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2q3w RCSB], [https://www.ebi.ac.uk/pdbsum/2q3w PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2q3w ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/TMOC_PSEME TMOC_PSEME] Probable electron transfer from NADPH, via FAD and the 2Fe-2S center, to the oxygenase activity site of the enzyme.
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/q3/2q3w_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=2q3w ConSurf].
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<div style="clear:both"></div>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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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.
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===Ensemble refinement of the protein crystal structure of the cys84ala cys85ala double mutant of the [2Fe-2S] ferredoxin subunit of toluene-4-monooxygenase from Pseudomonas mendocina KR1===
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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<ref>PMID:17850744</ref>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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The line below this paragraph, {{ABSTRACT_PUBMED_17850744}}, adds the Publication Abstract to the page
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<div class="pdbe-citations 2q3w" style="background-color:#fffaf0;"></div>
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(as it appears on PubMed at http://www.pubmed.gov), where 17850744 is the PubMed ID number.
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{{ABSTRACT_PUBMED_17850744}}
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==About this Structure==
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[[2q3w]] is a 1 chain structure of [[Ferredoxin]] with sequence from [http://en.wikipedia.org/wiki/Pseudomonas_mendocina Pseudomonas mendocina]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2Q3W OCA].
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==See Also==
==See Also==
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*[[Ferredoxin]]
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*[[Ferredoxin 3D structures|Ferredoxin 3D structures]]
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*[[Monooxygenase 3D structures|Monooxygenase 3D structures]]
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==Reference==
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== References ==
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<ref group="xtra">PMID:017850744</ref><ref group="xtra">PMID:016627939</ref><references group="xtra"/>
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Large Structures]]
[[Category: Pseudomonas mendocina]]
[[Category: Pseudomonas mendocina]]
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[[Category: CESG, Center for Eukaryotic Structural Genomics.]]
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[[Category: Kondrashov DA]]
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[[Category: Kondrashov, D A.]]
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[[Category: Levin EJ]]
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[[Category: Levin, E J.]]
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[[Category: Phillips Jr GN]]
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[[Category: Phillips, G N.]]
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[[Category: Wesenberg GE]]
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[[Category: Wesenberg, G E.]]
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[[Category: Center for eukaryotic structural genomic]]
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[[Category: Cesg]]
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[[Category: Electron transport]]
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[[Category: Ensemble refinement]]
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[[Category: Ferredoxin]]
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[[Category: Fe]]
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[[Category: Protein structure initiative]]
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[[Category: Psi]]
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[[Category: Refinement methodology development]]
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[[Category: Rieske protein]]
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[[Category: Structural genomic]]
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[[Category: Toluene-4-monooxygenase subunit]]
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Current revision

Ensemble refinement of the protein crystal structure of the cys84ala cys85ala double mutant of the [2Fe-2S] ferredoxin subunit of toluene-4-monooxygenase from Pseudomonas mendocina KR1

PDB ID 2q3w

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OCA

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