7qt9: Difference between revisions

From Proteopedia
Jump to navigationJump to search
← Older edit
OCA (talk | contribs)
Bots, Bureaucrats, journal, Administrators
3,331,613 edits
No edit summary
OCA (talk | contribs)
Bots, Bureaucrats, journal, Administrators
3,331,613 edits
No edit summary
 
(One intermediate revision by the same user not shown)
Line 3: Line 3:
<StructureSection load='7qt9' size='340' side='right'caption='[[7qt9]], [[Resolution|resolution]] 2.43&Aring;' scene=''>
<StructureSection load='7qt9' size='340' side='right'caption='[[7qt9]], [[Resolution|resolution]] 2.43&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[7qt9]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7QT9 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7QT9 FirstGlance]. <br>
<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7QT9 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7QT9 FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=UJ1:N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide'>UJ1</scene></td></tr>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.43&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=UJ1:N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide'>UJ1</scene></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=7qt9 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7qt9 OCA], [https://pdbe.org/7qt9 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7qt9 RCSB], [https://www.ebi.ac.uk/pdbsum/7qt9 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7qt9 ProSAT]</span></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=7qt9 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7qt9 OCA], [https://pdbe.org/7qt9 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7qt9 RCSB], [https://www.ebi.ac.uk/pdbsum/7qt9 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7qt9 ProSAT]</span></td></tr>
</table>
</table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
In macromolecular crystallography, radiation damage limits the amount of data that can be collected from a single crystal. It is often necessary to merge data sets from multiple crystals; for example, small-wedge data collections from micro-crystals, in situ room-temperature data collections and data collection from membrane proteins in lipidic mesophases. Whilst the indexing and integration of individual data sets may be relatively straightforward with existing software, merging multiple data sets from small wedges presents new challenges. The identification of a consensus symmetry can be problematic, particularly in the presence of a potential indexing ambiguity. Furthermore, the presence of non-isomorphous or poor-quality data sets may reduce the overall quality of the final merged data set. To facilitate and help to optimize the scaling and merging of multiple data sets, a new program, xia2.multiplex, has been developed which takes data sets individually integrated with DIALS and performs symmetry analysis, scaling and merging of multi-crystal data sets. xia2.multiplex also performs analysis of various pathologies that typically affect multi-crystal data sets, including non-isomorphism, radiation damage and preferential orientation. After the description of a number of use cases, the benefit of xia2.multiplex is demonstrated within a wider autoprocessing framework in facilitating a multi-crystal experiment collected as part of in situ room-temperature fragment-screening experiments on the SARS-CoV-2 main protease.
xia2.multiplex: a multi-crystal data-analysis pipeline.,Gildea RJ, Beilsten-Edmands J, Axford D, Horrell S, Aller P, Sandy J, Sanchez-Weatherby J, Owen CD, Lukacik P, Strain-Damerell C, Owen RL, Walsh MA, Winter G Acta Crystallogr D Struct Biol. 2022 Jun 1;78(Pt 6):752-769. doi:, 10.1107/S2059798322004399. Epub 2022 May 18. PMID:35647922<ref>PMID:35647922</ref>
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 7qt9" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Large Structures]]
[[Category: Large Structures]]
[[Category: Axford, D]]
[[Category: Axford D]]
[[Category: Gildae, R J]]
[[Category: Gildae RJ]]
[[Category: Horrell, S]]
[[Category: Horrell S]]
[[Category: Lukacik, P]]
[[Category: Lukacik P]]
[[Category: Owen, C D]]
[[Category: Owen CD]]
[[Category: Owen, R L]]
[[Category: Owen RL]]
[[Category: Strain-Damerell, C]]
[[Category: Strain-Damerell C]]
[[Category: Walsh, M A]]
[[Category: Walsh MA]]
[[Category: Main protease]]
[[Category: Protease]]
[[Category: Sars-cov-2]]
[[Category: Viral protein]]
Retrieved from "https://proteopedia.org/7qt9"