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Automated Structure Solution with the PHENIX Suite | SpringerLink
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Significant time and effort are often required to solve and complete a macromolecular crystal structure. The development of automated computational methods for the analysis, solution, and completion of crystallographic structures has the potential to produce...
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Topics {βοΈ}
qm/mm x-ray refinement pattern-based automated model-building x-ray diffraction experiment computer-based archival file accurate tautomer/protomer determination cytosolic c2a-c2b domains springer science+business media heavy-atom search maximum-likelihood molecular replacement ccp4 molecular-graphics project automated structure solution automated macromolecular refinement macromolecular structure determination determining protein structure macromolecular crystal structure electron-density maps electron density maps privacy choices/manage cookies automated crystallographic system mir structure solution iterative structure refinement building protein models iterative model-building model-building tools li-wei hung model anisotropic displacements structure determination software multi-copy search protein data bank automated sample mounting initial partial model overcoming crystal twinning substructure search procedures humana press anomalous signal indicators structural proteomics highly automated system journal finder publish author information authors de-ac02-05ch11231 european economic area significant human intervention shotgun crystallization strategy tiered crystallization screen thermotoga maritima proteome iterative fragment extension manipulating atomic coordinates rigid-body motion torsion angle dynamics prior chemical knowledge
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ScholarlyArticle:
headline:Automated Structure Solution with the PHENIX Suite
pageEnd:435
pageStart:419
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Springer Protocols
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978-1-58829-809-6
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keywords:Cholic Acid, Density Modification, Molecular Replacement, Command Line Interface, Atomic Displacement Parameter
description:Significant time and effort are often required to solve and complete a macromolecular crystal structure. The development of automated computational methods for the analysis, solution, and completion of crystallographic structures has the potential to produce minimally biased models in a short time without the need for manual intervention. The PHENIX software suite is a highly automated system for macromolecular structure determination that can rapidly arrive at an initial partial model of a structure without significant human intervention, given moderate resolution, and good quality data. This achievement has been made possible by the development of new algorithms for structure determination, maximum-likelihood molecular replacement (PHASER), heavy-atom search (HySS), template- and pattern-based automated model-building (RESOLVE, TEXTAL), automated macromolecular refinement (phenix. refine), and iterative model-building, density modification and refinement that can operate at moderate resolution (RESOLVE, AutoBuild). These algorithms are based on a highly integrated and comprehensive set of crystallographic libraries that have been built and made available to the community. The algorithms are tightly linked and made easily accessible to users through the PHENIX Wizards and the PHENIX GUI.
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