- ChimeraX-users - RBVI Mailing Lists

Combining 2 cryo-em maps in one
by Dmitry Semchonok 20 Jul '22

20 Jul '22

Dear colleagues, What are the ways to combine 2(or more) 3D Cryo-em maps in one? Thank you Sincerely, Dmitry

2 1

measure volume using radii
by Noriega, Heather 19 Jul '22

19 Jul '22

Hello Elaine, I hope this email finds you well. I have a couple of questions for you. I have been working on the measurement of enclosed volumes, these are the commands I have been using: molmap #1 12 volume level 0.07 "blob" surface splitbycolor #2.1 view position #3 sameAs #2 measure volume #3.2 I am curious if there is a command to change the map radius to: outer radium: 145 ave radium: 141 inner radium:84 Or if you are aware of a map that already has these coordinates? Lastly, for the volume level is there a default level that maybe is recommended once these radii are in place? The 0.07 level seems to render lower inner volumes (i.e. 2.348 x 10^6) compared to the one below for example. I am going to attach one of my PDB files if you need it. The inner volume calculation through the review is 2.48 x 10^6 cubic angstroms, just as a reference for this file. Thanks so much, and hope to hear soon. Thank you, Heather Noriega PhD-Pharmaceutical Science student Howard University heather.noriega(a)bison.howard.edu 520-203-1883 AAV_3B_VP3_only.pdb <https://drive.google.com/file/d/12YVgV54awWkEqZe3UWIgUFMhCuWoYl4N/view?usp=…>

2 4

Align command; designating the positions to align
by McClean, Phillip 18 Jul '22

18 Jul '22

Hi, I have been trying to properly code the align command. I would like to use the command to determine the RMSD value between corresponding sections of two highly homologous proteins. Here are the details: Model 1 is to be aligned to Model 2; each model only has one chain Model 1 positions (residues=amino acids) 11-323 Model 2 positions ( residues=amino acids) 24-336 When I pair each of the amino acids that are being aligned, everyone of the pairs has the same number of atoms. Here is what I thought would work: align #1:11-323 to_atoms #2:24-336 Here is the error message: Unequal number of atoms to pair, 2483 to 2371 I am still trying to understand the nomenclature for understanding residues and atoms. Thanks for any help you can provide. Phil McClean

3 6

showing detergent around the protein
by Dmitry A. Semchonok 18 Jul '22

18 Jul '22

2 4

ChimeraX 1.4 frozen on RHEL 8.6 and 9.0
by Steven Chou 17 Jul '22

17 Jul '22

Dear ChimeraX developers, I installed ChimeraX 1.4 (both stable release and daily built) on RHEL 8.6 and 9.0. I installed all the ChimeraX 1.4 dependencies using "yum install" from RHEL installation USB. After the installation, I was able to start the GUI, but unable to click any button on the GUI, therefore, I was unable to report the bug from the GUI either. I also tried ChimeraX 1.3 stable release on RHEL 8.6, and everything was normal. Steven -- Steven Chou

3 4

ChimeraX/1.3 could not start in CentOS 7
by Long Gui 15 Jul '22

15 Jul '22

Dear ChimeraX developers, I am installing the ChimeraX/1.3 in one of our GPU workstation (CentOS Linux 7). The installation processed well but after I tried to start the chimerax program, it showed: QFactoryLoader::QFactoryLoader() checking directory path "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms" ... QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqeglfs.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqeglfs.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "eglfs" ] }, "archreq": 0, "className": "QEglFSIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("eglfs") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqlinuxfb.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqlinuxfb.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "linuxfb" ] }, "archreq": 0, "className": "QLinuxFbIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("linuxfb") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqminimal.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqminimal.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "minimal" ] }, "archreq": 0, "className": "QMinimalIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("minimal") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqminimalegl.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqminimalegl.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "minimalegl" ] }, "archreq": 0, "className": "QMinimalEglIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("minimalegl") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqoffscreen.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqoffscreen.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "offscreen" ] }, "archreq": 0, "className": "QOffscreenIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("offscreen") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqvnc.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqvnc.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "vnc" ] }, "archreq": 0, "className": "QVncIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("vnc") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqwayland-egl.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqwayland-egl.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "wayland-egl" ] }, "archreq": 0, "className": "QWaylandEglPlatformIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("wayland-egl") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqwayland-generic.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqwayland-generic.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "wayland" ] }, "archreq": 0, "className": "QWaylandIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("wayland") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqwayland-xcomposite-egl.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqwayland-xcomposite-egl.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "wayland-xcomposite-egl" ] }, "archreq": 0, "className": "QWaylandXCompositeEglPlatformIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("wayland-xcomposite-egl") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqwayland-xcomposite-glx.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqwayland-xcomposite-glx.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "wayland-xcomposite-glx" ] }, "archreq": 0, "className": "QWaylandXCompositeGlxPlatformIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("wayland-xcomposite-glx") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqxcb.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqxcb.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "xcb" ] }, "archreq": 0, "className": "QXcbIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("xcb") QFactoryLoader::QFactoryLoader() checking directory path "/usr/libexec/UCSF-ChimeraX/bin/platforms" ... Cannot load library /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqxcb.so: (libxcb-icccm.so.4: cannot open shared object file: No such file or directory) QLibraryPrivate::loadPlugin failed on "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqxcb.so" : "Cannot load library /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqxcb.so: (libxcb-icccm.so.4: cannot open shared object file: No such file or directory)" qt.qpa.plugin: Could not load the Qt platform plugin "xcb" in "" even though it was found. This application failed to start because no Qt platform plugin could be initialized. Reinstalling the application may fix this problem. Available platform plugins are: eglfs, linuxfb, minimal, minimalegl, offscreen, vnc, wayland-egl, wayland, wayland-xcomposite-egl, wayland-xcomposite-glx, xcb. Fatal Python error: Aborted Current thread 0x00007f107e0f8740 (most recent call first): File "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/chimerax/ui/gui.py", line 159 in __init__ File "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/ChimeraX_main.py", line 577 in init File "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/ChimeraX_main.py", line 1018 in <module> File "/usr/libexec/UCSF-ChimeraX/lib/python3.9/runpy.py", line 87 in _run_code File "/usr/libexec/UCSF-ChimeraX/lib/python3.9/runpy.py", line 197 in _run_module_as_main Aborted (core dumped) I have also typed: ldd /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqxcb.so linux-vdso.so.1 => (0x00007ffc9f19e000) libQt5XcbQpa.so.5 => /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/../../lib/libQt5XcbQpa.so.5 (0x00007f760e4a4000) libfontconfig.so.1 => /lib64/libfontconfig.so.1 (0x00007f760e245000) libfreetype.so.6 => /lib64/libfreetype.so.6 (0x00007f760df86000) libz.so.1 => /lib64/libz.so.1 (0x00007f760dd70000) libQt5Gui.so.5 => /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/../../lib/libQt5Gui.so.5 (0x00007f760d43e000) libQt5DBus.so.5 => /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/../../lib/libQt5DBus.so.5 (0x00007f760d1b2000) libQt5Core.so.5 => /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/../../lib/libQt5Core.so.5 (0x00007f760c9bc000) libGL.so.1 => /lib64/libGL.so.1 (0x00007f760c712000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f760c4f6000) libX11-xcb.so.1 => /lib64/libX11-xcb.so.1 (0x00007f760c2f4000) libxcb-icccm.so.4 => not found libxcb-image.so.0 => not found libxcb-shm.so.0 => /lib64/libxcb-shm.so.0 (0x00007f760c0ef000) libxcb-util.so.1 => /lib64/libxcb-util.so.1 (0x00007f760bee8000) libxcb-keysyms.so.1 => /lib64/libxcb-keysyms.so.1 (0x00007f760bce5000) libxcb-randr.so.0 => /lib64/libxcb-randr.so.0 (0x00007f760bad5000) libxcb-render-util.so.0 => not found libxcb-render.so.0 => /lib64/libxcb-render.so.0 (0x00007f760b8c6000) libxcb-shape.so.0 => /lib64/libxcb-shape.so.0 (0x00007f760b6c2000) libxcb-sync.so.1 => /lib64/libxcb-sync.so.1 (0x00007f760b4ba000) libxcb-xfixes.so.0 => /lib64/libxcb-xfixes.so.0 (0x00007f760b2b2000) libxcb-xinerama.so.0 => /lib64/libxcb-xinerama.so.0 (0x00007f760b0af000) libxcb-xkb.so.1 => /lib64/libxcb-xkb.so.1 (0x00007f760ae92000) libxcb.so.1 => /lib64/libxcb.so.1 (0x00007f760ac6a000) libXext.so.6 => /lib64/libXext.so.6 (0x00007f760aa58000) libX11.so.6 => /lib64/libX11.so.6 (0x00007f760a719000) libxkbcommon-x11.so.0 => /lib64/libxkbcommon-x11.so.0 (0x00007f760a511000) libxkbcommon.so.0 => /lib64/libxkbcommon.so.0 (0x00007f760a2d1000) libdl.so.2 => /lib64/libdl.so.2 (0x00007f760a0cc000) libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007f7609dc4000) libm.so.6 => /lib64/libm.so.6 (0x00007f7609ac2000) libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007f76098ab000) libc.so.6 => /lib64/libc.so.6 (0x00007f76094dd000) libxcb-icccm.so.4 => not found libxcb-image.so.0 => not found libxcb-render-util.so.0 => not found libgthread-2.0.so.0 => /lib64/libgthread-2.0.so.0 (0x00007f76092da000) libglib-2.0.so.0 => /lib64/libglib-2.0.so.0 (0x00007f7608fc3000) libexpat.so.1 => /lib64/libexpat.so.1 (0x00007f7608d99000) libuuid.so.1 => /lib64/libuuid.so.1 (0x00007f7608b93000) libbz2.so.1 => /lib64/libbz2.so.1 (0x00007f7608983000) libpng15.so.15 => /lib64/libpng15.so.15 (0x00007f7608758000) libdbus-1.so.3 => /lib64/libdbus-1.so.3 (0x00007f7608507000) libicui18n.so.56 => /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/../../lib/libicui18n.so.56 (0x00007f760806e000) libicuuc.so.56 => /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/../../lib/libicuuc.so.56 (0x00007f7607cb5000) libicudata.so.56 => /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/../../lib/libicudata.so.56 (0x00007f76062d2000) /lib64/ld-linux-x86-64.so.2 (0x00007f760ea02000) libGLX.so.0 => /lib64/libGLX.so.0 (0x00007f76060a2000) libGLdispatch.so.0 => /lib64/libGLdispatch.so.0 (0x00007f7605dce000) libXau.so.6 => /lib64/libXau.so.6 (0x00007f7605bca000) libpcre.so.1 => /lib64/libpcre.so.1 (0x00007f7605967000) libsystemd.so.0 => /lib64/libsystemd.so.0 (0x00007f7605736000) libcap.so.2 => /lib64/libcap.so.2 (0x00007f7605530000) librt.so.1 => /lib64/librt.so.1 (0x00007f7605328000) libselinux.so.1 => /lib64/libselinux.so.1 (0x00007f7605101000) liblzma.so.5 => /lib64/liblzma.so.5 (0x00007f7604eda000) liblz4.so.1 => /lib64/liblz4.so.1 (0x00007f7604ccb000) libgcrypt.so.11 => /lib64/libgcrypt.so.11 (0x00007f7604a4a000) libgpg-error.so.0 => /lib64/libgpg-error.so.0 (0x00007f7604844000) libresolv.so.2 => /lib64/libresolv.so.2 (0x00007f760462a000) libdw.so.1 => /lib64/libdw.so.1 (0x00007f76043d9000) libattr.so.1 => /lib64/libattr.so.1 (0x00007f76041d3000) libelf.so.1 => /lib64/libelf.so.1 (0x00007f7603fbb000) I have searched the ChimeraX mail list and found several previous email talking about this issue but I have tried all of them For instance, I have re-install the libxcb library: sudo yum reinstall libxcb but none of it could work. Would you like to check this and let me know how to solve this problem? Thanks a lot! Long Gui, Ph.D. Postdoc Researcher, Nicastro Lab University of Texas Southwestern Medical Center Long.Gui(a)utsouthwestern.edu Tel: (214)-645-1561 ________________________________ UT Southwestern Medical Center The future of medicine, today.

2 1

a question about CMM files
by Pranav Shah 15 Jul '22

15 Jul '22

Hi Team, How are XYZ coords represented in ChimeraX? I have a volume of 794x794x272 sampled @15Å/px. When I place markers in the volume and save the resultant marker file, the coords for the points are as follows- <marker_set name="markers"> <marker id="1" x="6950.3" y="6659.4" z="2010" r="1" g="1" b="0" radius="15"/> <marker id="2" x="6977.7" y="6381.5" z="2010" r="1" g="1" b="0" radius="15"/> <marker id="3" x="9747.8" y="3926.7" z="2010" r="1" g="1" b="0" radius="15"/> </marker_set> Such large numbers seem to imply that the dimensions are measured in physical units (Å in this case). Is this correct? Best, Pranav -- Pranav Shah Postdoctoral Research Fellow. Division of Structural Biology, Wellcome Trust Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford OX3 7BN, UK

2 1

How to view swiss docking results in ChimeraX
by Fernando Luis Cônsoli 15 Jul '22

15 Jul '22

Hi! I am a very excited biologist that has been eagerly trying to use ChimeraX to generate hypotheses for the work I collaborate in insect resistance to pesticides by analyzing the predicted structure of proteins and their interactions with ligands. I have been able to generate a 3D model of my protein of interest using the *alphafold* tool as available in *ChimeraX*. I then proceeded using the *Swiss Docking* tool to predict the interactions of selected ligands with the 3D protein model. I can see the results in swiss page, but was not able to use the link available to *uscf chimera*, and neither identify why my browser would not launch web chimera when requested. I downloaded all the data produced by Swiss Docking, but I can not open the *clusters.dock4* file generated in my installed version of *ChimeraX* to display the results as it is shown in the video available when selecting the link of the *uscf chimera* in the swiss web page. How can I do that to select for the best ligand-protein interaction predicted? Alternatively, I have uploaded my protein and ligand pdb files in my ChimeraX and calculated clashes and contacts under Structure Analysis in the Tools tab, as explained in some of the videos I have been watching with the Chimera old version. But I am not confident that what I see reflects the prediction data I was able to obtain with the Swiss Docking tool. How can I be sure that the ligand-protein interaction predicted this way is the best choice? Sorry for the long message! Hope someone will bring me some light as I struggle with python command lines! My best! Fernando Consoli

2 6

downloading and saving maps from EMDB
by Nebojsa Bogdanovic 14 Jul '22

14 Jul '22

Hello, I have a text file list of 30-40 maps from emdb that I would like to download and save using chimeraX. Each map should be named for example 5995.mrc, where 5995 is the actual EMDB id. Is there a way to do this using CLI to make it faster than downloading 1 by 1? I am not sure how to instruct chimeraX to take the file name from the open models. open 5995 from emdb #opens the file and assigns #1 save ???.mrc models #1 #save the model 1 but how to instruct chimerax to take the model's name Ideally would be something like this: Input: emdb-ID.txt Output: 40 single .mrc maps named according to their EMDBIDs. open emdb-ID.txt from emdb save all, models #1-40 name=???? Please let me know if I can implement this. Thank you and best regards, Nebojša Bogdanović, Ph.D Department of Physiology and Biophysics, School of Medicine, Case Western Reserve University

3 2

Stereo view does not work with chimerax 1.4
by Gong, Zhen 14 Jul '22

14 Jul '22

Hi, Good morning. I would like to generate a stereo view in ChimeraX 1.4 but it did not work. Here is the error message: camera stereoCould not switch graphics mode. Graphics driver did not create OpenGL context. And there is the graphics driver information: graphics driverOpenGL version: 4.1 INTEL-18.7.4 OpenGL renderer: Intel(R) Iris(TM) Plus Graphics OpenGL Engine OpenGL vendor: Intel Inc Any helpful suggestion is greatly appreciated. Best regards, Zhen

2 3