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ShelXle: A cute GUI for SHELXL Christian B. Hbschle 17.11.2011

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Outline Main Features Editor OpenGL representation of the structure Electron-density maps Customization Renaming Function Convenient Functions New Functions Plans 2J. Appl. Cryst., 44, (2011) 1281-1284.

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The paper is published! J. Appl. Cryst., 44, (2011) 1281-1284. 3J. Appl. Cryst., 44, (2011) 1281-1284.

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The GUI 4J. Appl. Cryst., 44, (2011) 1281-1284.

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The GUI 5J. Appl. Cryst., 44, (2011) 1281-1284. File Tool Bar Editor Tool Bar View Tool Bar Selection Tool Bar Extra Tool Bar Status Bar

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The GUI 6J. Appl. Cryst., 44, (2011) 1281-1284. OpenGL view Q-Peak Legend Editor window Information Window Refinement History Rename Mode

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The Editor 7J. Appl. Cryst., 44, (2011) 1281-1284. Hide Button Float Button Part selector Residue selector Cursor Position

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The Editor 8J. Appl. Cryst., 44, (2011) 1281-1284. Line number area Code completer

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The Editor 9J. Appl. Cryst., 44, (2011) 1281-1284. AFIX Highlighter Current Line Indicator Part Highlighter Error Indicator

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The Editor 10J. Appl. Cryst., 44, (2011) 1281-1284. Context Menu

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The Editor 11J. Appl. Cryst., 44, (2011) 1281-1284. Search and Replace Regular Expressions Highlighting of Hits [Ctrl+F] or [F3] Tooltip on mouse over

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The Editor 12J. Appl. Cryst., 44, (2011) 1281-1284. Tooltip on mouse over

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The OpenGL View 13J. Appl. Cryst., 44, (2011) 1281-1284.

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The OpenGL View 14J. Appl. Cryst., 44, (2011) 1281-1284. The mouse is over O3 in Residue 2 This atom is selected

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The OpenGL View 15J. Appl. Cryst., 44, (2011) 1281-1284. Select multiple atoms by pressing [Ctrl]+left click

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The Selection Tool Bar 16J. Appl. Cryst., 44, (2011) 1281-1284. Hides Information Window, Refinement History and Editor Shows molecular graphics with central or orthographic Projection Completes molecules in the asymmetric unit Shows the asymmetric unit only Enters/Exit Rename Mode Shows/Hide Q-Peak Legend Draws lines between Q-Peaks Connects the two selected atoms Disconnects the two selected atoms Deselects the selected atoms Adds a Centroid Dummy atom Sets rotation center to selected atom(s) Hides everything not selected Hides H-atoms Indicates hidden objects Hides PART N Ghosts Highlights atoms in Parts Kills selected atoms [Ctrl]+[Del]

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Context Menu by right click on atom 17J. Appl. Cryst., 44, (2011) 1281-1284.

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Electron-Density Maps 18J. Appl. Cryst., 44, (2011) 1281-1284. Blue mesh: Observed data with model phases Red and green Mesh: Observed data minus model green+ red- Defines how dense the lines are drawn (critical for speed) [Ctrl]+ Mouse wheel changes [Shift]+ Mouse wheel changes

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Customization Tool bars can be moved to different places Sub windows can be detached and moved to different places. If a sub window is moved over a existing one the windows get stacked and a tab appears to bring one of them in front. 19J. Appl. Cryst., 44, (2011) 1281-1284. Grab here with the mouse and drag around.

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Customization The Q-Peak Legend cant be moved. The Selection Toolbar has no grab area, but in the Settings menu it can be configured. 20J. Appl. Cryst., 44, (2011) 1281-1284.

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Customization 21J. Appl. Cryst., 44, (2011) 1281-1284. Right clicking on the menu or any tool bar shows this menu. Here any hidden tool bar or window can be recovered. When Rename Mode is visible you are in Rename Mode and vice versa.

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Customization - External Programs 22J. Appl. Cryst., 44, (2011) 1281-1284. Detached program run independently from ShelXle for others a dialog box with output is provided.

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Customizing View Menu 23J. Appl. Cryst., 44, (2011) 1281-1284. Toggles fog. Fog density by [Alt + Mouse wheel] Cuts out a wedge from the front side of the OpenGL View so that the inside of a complicated structure becomes visible (currently only with central perspective)

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24J. Appl. Cryst., 44, (2011) 1281-1284. Atom-Styles Dialog

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25J. Appl. Cryst., 44, (2011) 1281-1284. Atom-Styles Dialog No ADP Uni color bonds Dashed bonds to o Intersect. planesIntersect. planes2Principal ellipses2 Intersect. Planes+ Surface Play around with Checkboxes to figure out what you like best!

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Rename Mode 26J. Appl. Cryst., 44, (2011) 1281-1284.

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Rename Mode 27J. Appl. Cryst., 44, (2011) 1281-1284.

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Rename Mode 28J. Appl. Cryst., 44, (2011) 1281-1284. Residue Class can only be edited if ResiNr is not yet in use. n can vary from 2 to N+1. With N the number of existing Free Variables. If there is one unused in between n can also not be greater. If the Label number is -1 no Number is used in the Label. If Scattering factor is any then no check of usage of that Label can be done.

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Convenient Functions 29J. Appl. Cryst., 44, (2011) 1281-1284. asks before saving. no questions, inserts ANIS instruction List viewer with syntax highlighting and search function [Ctrl+F] moves fragments into unit cell box close to the origin. No uniq of symmetry disassembled molecules. Use move here in context menu

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Convenient Functions 30J. Appl. Cryst., 44, (2011) 1281-1284. is only present when atoms with refined U ij s are present. create Q-Peaks from Fo-Fc map is useful if density close to existing atoms is present.

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Convenient Functions 31J. Appl. Cryst., 44, (2011) 1281-1284. adds H-atoms including corresponding AFIX instructions. If electron-density maps are calculated the position of methyl H- atoms is optimized and hydrogens in O-Hcontacts (excluding water) are generated. Increasing map precision might help. Repeated usage might find more Hs Only available on freshly loaded or saved files!

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Convenient Functions 32J. Appl. Cryst., 44, (2011) 1281-1284. Inverting structure changes the space group if enantiomorphic. Origin is moved if necessary but move in cell might then be necessary Use before and after!

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Example: Solved Structure in P1 which is P-1 33J. Appl. Cryst., 44, (2011) 1281-1284. 1.Select pairs of chemical identical atoms and click on

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Example: Solved Structure in P1 which is P-1 34J. Appl. Cryst., 44, (2011) 1281-1284. 1.Select pairs of chemical identical atoms and click on 2.If the bonds cross each other in one point then structure is P-1!

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Example: Solved Structure in P1 which is P-1 35J. Appl. Cryst., 44, (2011) 1281-1284. 1.Select pairs of chemical identical atoms and click on 2.If the bonds cross each other in one point then structure is P-1! 3.Select all or at least one pair of chemical identical atoms and click on

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Example: Solved Structure in P1 which is P-1 36J. Appl. Cryst., 44, (2011) 1281-1284. 1.Select all or at least one pair of chemical identical atoms and click on

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Example: Solved Structure in P1 which is P-1 37J. Appl. Cryst., 44, (2011) 1281-1284. 1.Select all or at least one pair of chemical identical atoms and click on 2.Select coordinates of the Cnt1 and copy to clipboard 3.Type in MOVE and paste the coordinates 4.Change the sign of the coordinates and add 1

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Example: Solved Structure in P1 which is P-1 38J. Appl. Cryst., 44, (2011) 1281-1284. 1.Change the sign of the coordinates and add 1 2.Save and refine. 3.The Centroid dummy atom should no be at the origin. 4.Select the no longer needed fragment and delete them. 5.Delete the centroid dummy if you want 6.Change LATT -1 into LATT 1 and save + refine.

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Example: Solved Structure in P1 which is P-1 39J. Appl. Cryst., 44, (2011) 1281-1284. 1.Change the sign of the coordinates and add 1 2.Save and refine. 3.The Centroid dummy atom should no be at the origin. 4.Select the no longer needed fragment and delete them. 5.Delete the Centroid dummy if you want 6.Change LATT -1 into LATT 1 and save + refine.

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Symmetry manager 40J. Appl. Cryst., 44, (2011) 1281-1284.

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Symmetry manager 41J. Appl. Cryst., 44, (2011) 1281-1284.

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ENVI 42J. Appl. Cryst., 44, (2011) 1281-1284.

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Part Highlighting 43J. Appl. Cryst., 44, (2011) 1281-1284.

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Plans: DISP from wavelength FREE and BIND instructions in file after clicking these functions in Selection Tool Bar Help! FAQ, more Videos. Linux distributions More sort options ENVI with graphics getting cited. 44J. Appl. Cryst., 44, (2011) 1281-1284.

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Credits George M Sheldrick, Birger Dittrich, Kevin Prpper, Julian Holstein, Krzysztof Radacki, Hkon Hope, Daniel Kratzert Joseph H. Reibenspies, Frederik J Holander and many other testers and users. Thank YOU! (yesterday 16:00 2031 downloads!) 45J. Appl. Cryst., 44, (2011) 1281-1284.