'Structure solution' diaporamas de présentation

Semi-automatic structure solution with HKL-3000

Structural Biology. Semi-automatic structure solution with HKL-3000. Structural Biology. Semi -automatic structure solution with HKL-3000. Structural biology bottlneck. I have a dream:

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First Aid & Pathology Data quality assessment in PHENIX

First Aid & Pathology Data quality assessment in PHENIX. Peter Zwart. Introduction. PHENIX: Software for bio-molecular crystallography Molecular replacement ( PHASER ) Substructure solution ( SOLVE , HYSS ) Phasing ( SOLVE ; PHASER ) Model building ( RESOLVE; TEXTAL )

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First Aid & Pathology Data quality assessment in PHENIX

First Aid & Pathology Data quality assessment in PHENIX. Peter Zwart. Introduction. Structure solution can be enhanced by the knowledge of the quality and idiosyncrasies of the merged data Anomalous signal? Twinning Pseudo centering

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Structure Solution and Basic Refinement

Structure Solution and Basic Refinement. Recommended software. Shelx http://shelx.uni-ac.gwdg.de/SHELX/ WinGX http://www.chem.gla.ac.uk/~louis/software/wingx/ Platon http://www.chem.gla.ac.uk/~louis/software/platon/ Solution programs (see later) A good text editor e.g. Notepad++

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Lesson 23

Lesson 23. Some final comments on structure solution Non-linear least squares SHELXL. When Solution Fails. Check space group Check formula Copy original data file into xl.hkl and rerun XPREP Make sure that you aren't eliminating a valid solution due to bias

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Control: Organizational and Economic Approaches

Control: Organizational and Economic Approaches. Kathleen M. Eisenhardt Department of Industrial Engineering and Engineering management, Stanford University. Presenter: Wen Zheng. Contents. Introduction. Theory . Empirical . Discussion . Conclusion. Problem Statement. Introduction

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Detectors at Synchrotron Sources now and in the future

Detectors at Synchrotron Sources now and in the future. The Detector Challenge:. Diffraction limit. ESRF (future). Synchrotron Sources. ESRF (2000). ESRF (1994). Second generation. First generation. X-ray tubes. 1900 1960 1980 2000. The Detector Challenge:.

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The Materials Complexity Frontier: Applied Math and Computational Challenges

The Materials Complexity Frontier: Applied Math and Computational Challenges. S.J.L. Billinge Department of Applied Physics and Applied Mathematics Columbia University, CMPMS, Brookhaven National Laboratory. Complicated Problems.

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Louis J. Farrugia, Department of Chemistry University of Glasgow GLASGOW G12 8QQ Scotland

The WinGX Program system Automatic structure determination: Challenges for the future ECM21-2003. Louis J. Farrugia, Department of Chemistry University of Glasgow GLASGOW G12 8QQ Scotland.

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Ab initio structure solution from electron precession data by charge flipping

Ab initio structure solution from electron precession data by charge flipping. Lukas Palatinus. Institute of Physics AS CR, Prague. What is charge flipping?.

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Rick McMullen Indiana University

Common Instrument Middleware Architecture and Federation of Instrument Resources for X-ray Crystallography. Rick McMullen Indiana University. CIMA Project Goals. Integrate instruments and sensors (real-time data sources) into a grid computing environment via Web Services interfaces

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e-HTPX: A User Perspective

Robert Esnouf, University of Oxford. e-HTPX: A User Perspective. The e-HTPX Research Challenge. Managing the processes along the protein crystallography pipeline: Remote user managing a complete experiment

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e-HTPX and CCP4

e-HTPX and CCP4. Martyn Winn CCP4 group CCLRC Daresbury Laboratory. e-HTPX. Provides access to databases, instruments and computer resources via web services (Defines) standard way of transferring information between services Data-base to hold this information

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Structure solution from (high pressure) powder diffraction data

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Molecular Replacement

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Future Combined diffraction and Raman scattering experiments, for both single crystals and powders. KUMA6 DIFFRACTOMETER fast read-out CCD for both single crystal and powder diffraction flexible geometry + combined use of area and point detectors

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From crystals to pdb: building a high throughput crystallography pipeline for structural genomics

HT Pipeline Processes, Bottlenecks and Leaks. target selection. HT Expression. HT Purification. HT Crystallization. HT Imaging. struc. validation. struc. refinement. annotation. publication. xtal screening. bl xtal mounting. data collection. phasing. tracing. imaging.

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