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REFMAC5 is a program for the refinement of macromolecular structures. ... [Schomaker & Trueblood (1968) On the rigid-body motion of molecules in. crystals Acta Cryst. ...
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Garib N Murshudov York Structural Laboratory Chemistry Department University of York * * # Jelly body Ridge dist sigma 0.01 ridge dist dmax 4.2 # ncs ncsr local # to ...
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Refinement of Macromolecular structures using REFMAC5. Garib N Murshudov ... TNT. BUSTER/TNT. Phenix.refine. RESTRAINT. MOPRO. Considerations in refinement ...
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... after molecular replacement or when refining against data from isomorphous crystals TLS - at medium and end stages of refinement at resolutions up to 1.7-1.6A ...
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An automation framework for Molecular Replacement. ... The resulting models from molecular replacement are passed to Refmac for restrained refinement. ...
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Acknowledgements Fei Long, Alexei Vagin, Paul Young, Andrey Lebedev, Garib Murshudov Balbes and Refmac Martyn Winn, MrBUMP Airlie McCoy, Randy Read ...
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Ligands, dictionary and refinement Garib N Murshudov York Structural Biology Laboratory University of York
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Ligands, dictionary and refinement Garib N Murshudov York Structural Biology Laboratory University of York Outline Introduction Dictionary of ligands Sources of ...
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Cases with pseudosymmetry are more frequent in general, and dominate for pseudomerohedral twins. ... is useless for perfect twins (cannot distinguish it from ...
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Optimisation in Refinement Garib N Murshudov Chemistry Department University of York
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... positional parameters such that they are not allowed to deviate as much (from ... The RMS deviations from ideal values are a bit misleading, since you use them to ...
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Automated phase improvement and model building with Parrot and Buccaneer Kevin Cowtan cowtan@ysbl.york.ac.uk X-ray structure solution pipeline... Density modification ...
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A Molecular Replacement Pipeline Garib Murshudov Chemistry Department, University of York Contents Introduction Organisation of BALBES Search model preparation ...
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watch for announcements when update becomes available. 23rd August 2005 ... topdraw - sketchpad for drawing protein topology cartoons (see right) ...
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Diffraction anisotropy arises when then number of lattice contacts is less in ... all these steps are performed by the diffraction anisotropy server ...
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... complementarity between influzena virus tern N9 neuraminidase (right) and the ... The interface is shown opened out in book-like fashion, with Sc values coloured ...
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Pseudosymmetry: good and bad news for MR ... Twinning including twinning by reticular merohedry. Pseudosymmetry 'Statistical' crystals ...
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Title Twinning in protein crystals Zbigniew Dauter NCI, Macromolecular Crystallography Laboratory, Synchrotron Radiation Research Section @ ANL L_test expl NCI ...
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Macromolecular Powder Diffraction: Jennifer Doebbler. and. Robert Von Dreele ... Overlaps hurt. Goal: best. false' minima. Omit Map ...
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included simulated annealing, all approaches to this point use least squares, ... maps of difficult regions, it seems to reduce bias (simulated anneal omit maps) ...
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[InCl2(OH)2(O Leu-129)2]3-. The anion is symmetrical according ... The structure of complex anion (C,D) cis-dichloro-cis-dihydroxy ...
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... with good chemistry ... into electron density is provided by OpenEye's Shape technology. ... It preserves good chemistry and outputs refinement dictionaries ...
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Chiral volumes. Modifications of monomers: Change, add, delete atoms, atom types, angles, planes, ... Chiral volumes. Schematic view of library organisation ...
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Rapid docking into electron density is provided by OpenEye's Shape technology. ... It facilitates good chemistry and outputs refinement dictionaries to streamline ...
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The ellipsoidal electron density implies the Ba2 ion disorder. ... 2. Kuryavyi, V., Majumdar, A., Shallop, A., Chernichenko, N., Skripkin, E. ...
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