July 2022 - ChimeraX-users - RBVI Mailing Lists

ChimeraX on Mac
by Lisa Käshammer 30 Jul '22

30 Jul '22

Dear developers, I have problems to get chimeraX to work on my computer. It had a previous version installed (1.1) which did not work anymore. So I removed that version and installed the newest version, however, it does not open. There is no error message so I am a bit lost at what I can do to resolve this issue. The macOS is 10.15.7. Thank you very much in advance. Best, Lisa

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command inquary
by Kwangjun Lee 29 Jul '22

29 Jul '22

Hello, Do you have any command that displays a selected region only? For example, I have a protein structure AA1 to AA300. I only want to display AA100 to AA200. Thanks!

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Re-scaling maps
by Nebojsa Bogdanovic 29 Jul '22

29 Jul '22

Hello, I have two maps. One from cryosparc @ 1.06 A/pix and another EM-gan sharpened map @ 1.0 A/pix. They are different in size upon visual inspection in chimeraX so I tried relion_image_handler --i cryosparc.mrc --angpix 1.0 --rescale_angpix 1.06 --o cryosparc-rescaled.mrc however, the resulting map is still smaller than the original input. I also tried to rescale in this way to several different angpix values but maps are still not the same. Is there any command in chimeraX or chimera to play with pix sizes to find the right one? Thank You and regards, Nebojša Bogdanović, Ph.D Department of Physiology and Biophysics, School of Medicine, Case Western Reserve University

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Application to enter the chimeraX user's group
by Xiaofeng CHU 28 Jul '22

28 Jul '22

Dear chimeraX team Sorry for the interruption. My name's Xiaofeng Chu, the phd candidate in Misha Kudryashev's group working on cryoET and structural biology. Could you please help me to enter the group of chimeraX users? So I can raise some questions about how to use it. Thank you very much in advance! And have a nice day. Best regards Xiaofeng -- Xiaofeng Chu (he/him) Ph.D. candidate in M. Kudryashev's research group, Max Delbrück Center for Molecular Medicine in the Helmholtz Association 13125 Berlin, Germany

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Re: [chimerax-users] Assembling 2 proteins
by Elaine Meng 27 Jul '22

27 Jul '22

Hi Tata Santosh Rama Bhadra Rao, I already gave my suggestions in the previous message, so there is not really anything else I can do to teach you. Since you didn't give the details of all the steps that you tried and which step(s) gave results you didn't like, I can't tell you how to do it differently. My only idea is to go back to what I already suggested: you could use Matchmaker if you already had a pentamer, which you show in the bottom figures. So, following the instructions in my first reply, maybe you can take the chains shown in the top figures and match them onto the chains in the bottom figures to make the pentamer. However, that will only work if the proteins are very similar. If you did it already and it gave the bad result, maybe these proteins are not similar enough to use that approach. Best, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On May 30, 2022, at 9:22 PM, SANTOSH RAMA BHADRA RAO TATA <19807877(a)students.latrobe.edu.au> wrote: > > Hi Elaine, > > I tried doing and it came out like this. Final 2 figures are homomeric pentamers. First 2 are heteromers with 3A subunits (A, B, D chains) and 2D (C, E chains) subunits. Could you please help me or teach me assembling them properly. > > Thanking you, > > With best wishes, > Tata Santosh Rama Bhadra Rao, > PhD Scholar, > C/O Prof Helen Irving, > La Trobe university, > Bendigo, Vic-3550, > Australia. > Email: 19807877(a)students.latrobe.edu.au; > S.Tata(a)latrobe.edu.au > Phone: 0499263974 > From: Elaine Meng <meng(a)cgl.ucsf.edu> > Sent: Wednesday, 25 May 2022 2:08 AM > To: SANTOSH RAMA BHADRA RAO TATA <19807877(a)students.latrobe.edu.au> > Cc: chimerax-users(a)cgl.ucsf.edu <chimerax-users(a)cgl.ucsf.edu> > Subject: Re: [chimerax-users] Assembling 2 proteins > > Hello Tata Santosh Rama Bhadra Rao, > It all depends on what information you have already. If you don't know how the pentamer is supposed to look (how the proteins fit together), then there may not be enough information: ChimeraX is not going to predict the pentamer structure for you. > > You said "5 different proteins" which I interpret to mean they are not 5 copies of the same thing, that it is a heteropentamer and not a homopentamer. If they were 5 copies of the same thing (homopentamer), then you might be able to use the "sym" command to build it from one copy, if the input file contains symmetry matrices in the header, or you know the symmetry and can specify it separately: > <https://rbvi.ucsf.edu/chimerax/docs/user/commands/sym.html> > > Otherwise: > You would only use Matchmaker if you also have an already-known structure of a similar pentamer. Then you would open the structure of that pentamer, open the structures of your five proteins (if the same one is multiple copies in the pentamer, you would open it multiple times), and then match each one of them to the similar subunit of the known pentamer. In other words, you would open 6 different PDB files and then use Matchmaker 5 times, once to match each of your proteins to the corresponding subunit of the pentamer. > > Just start Matchmaker (menu: Tools... Structure Comparison... Matchmaker) and in that dialog's Chain Pairing, choose "Specific chain(s) in reference structure with specific chain(s) in match structure". Choose one of your protein chains as the match structure and choose the corresponding chain in the known pentamer as the reference. Apply. Repeat with your second protein chain, etc. > > Here is the Matchmaker help with detailed explanations of all the options: > <https://rbvi.ucsf.edu/chimerax/docs/user/tools/matchmaker.html#top> > > I hope this helps, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Department of Pharmaceutical Chemistry > University of California, San Francisco > > > > > > On May 23, 2022, at 9:49 PM, SANTOSH RAMA BHADRA RAO TATA via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: > > > > Hi, > > > > I would like to create a pentamer, how can I assemble 5 different proteins subunits into a pentamer. I was trying to use matchmaker but I couldn't. can you please help me with some video how to get in use it or if there is any other way to use the software and create pentamer please let me know. > > > > Thanking you, > > > > With best wishes, > > Tata Santosh Rama Bhadra Rao, > > PhD Scholar, > > C/O Prof Helen Irving, > > La Trobe university, > > Bendigo, Vic-3550, > > Australia. > > Email: 19807877(a)students.latrobe.edu.au; > > S.Tata(a)latrobe.edu.au > > Phone: 0499263974

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FitMap/FitList scripting
by Christian Tüting 27 Jul '22

27 Jul '22

Dear ChimeraX DevTeam, I am currently working on a project which requires fitting a single model multiple times in a map. This is easy doable with the global search parameter, and if n is big enough, all correct locations are found. My collegue Ioannis wrote you a couple of weeks ago to implement a copy function to the fitlist, but this includes only the statistics, but not the translation information of each model. This is only possible by clicking the button "Place Copy", which creates a copy of the model and applies the translation to this model. In the log, there is only the best model with the translation matrix, but if my map does have multiple correct locations, I'm missing this information. I extended the fitmap function in fitcmd.py, so it writes this to a file to the current location called fitmap.txt. This file contains all the statistics and the rotation/translation information. This might be handy for some users. Here is the code: f = open("fitmap.txt", "w") if len(flist) == 0: f.write("No fit found") else: for i, f0 in enumerate(flist): msg = f0.fit_message() f.write(f"Fit #{i+1}\n" + msg + "\n") f.close() Maybe you can include an option "to_text" (which is false by default), to actually add this functionality. Best Christian

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renumber command is unknown
by Kwangjun Lee 27 Jul '22

27 Jul '22

Hello, I am a new user of ChimeraX. I have tried to renumber AA but renumber is an unknown command. Is there any way that I renumber? For example, my current model starts C 1, I want to renumber it to C 20. Thanks for developing a great software.

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Fw: Cofactor Morph
by Colin Levy 27 Jul '22

27 Jul '22

Dr. Colin Levy c.levy(a)manchester.ac.uk Senior Technical Specialist (XRD) Manchester Institute of Biotechnology, Faculty of Science & Engineering Tel: +44 (0) 161 306 5168 The University of Manchester [cid:7fc572c6-1ad9-414b-9ab5-b520385d1c2d] ________________________________ From: Colin Levy Sent: 27 July 2022 12:58 To: chimerax-users(a)cgl.ucsf.edu Subject: Cofactor Morph Hello, I am new to Chimera X but looking to generate a morph between 4 states of my protein. The protein morph was very simple to achieve but I have been unable to figure out how to include the cofactor in my morph. The cofactor undergoes important rearrangements during the catalysis which I would like to capture in the movie. Thanks in advance, Colin Dr. Colin Levy c.levy(a)manchester.ac.uk Senior Technical Specialist (XRD) Manchester Institute of Biotechnology, Faculty of Science & Engineering Tel: +44 (0) 161 306 5168 The University of Manchester [cid:736ce72a-e048-40a9-88c8-978c7e7ced3b]

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movie recording while changing threshold level
by Elaine Meng 26 Jul '22

26 Jul '22

Hi Dmitry, You could do it using "perframe" with an embedded "volume level" command in your movie script. For example, the following gradually changes map #2 contour level from 2.5 to 0.5 over 50 image update frames: perframe "volume #2 level $1" range 2.5,0.5 frames 50 See the "perframe" help for details: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/perframe.html <https://rbvi.ucsf.edu/chimerax/docs/user/commands/perframe.html>> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > > From: Dmitry Semchonok <semchonok(a)gmail.com> > Date: July 26, 2022 at 8:17:36 AM PDT > > Thank you very much for your tips. > Works as a charm. > How 1 more question if you please - > Is it possible to record a movie while your 3D map constantly changing its threshold volume level (from low to high - which is possible to set) ? > If yes, how? > Thank you in advance. > Sincerely, > Dmitry > >> >> Although it would still be nice to have a separate option, currently >> ndependent rotation can be scripted by using separate turn (or roll) >> commands as in this example from Tom Goddard: >> >> You can use the "model" and "center" options of the turn command to rotate >> each model about their own center. For example, rotating 2 models in 1 >> degree steps around the y axis for a total of 360 degrees >> >> movie record >> turn y 1 360 model #1 center #1 >> turn y 1 360 model #2 center #2 >> wait 360 >> movie encode side-by-side-spin.mp4 >> >> In this example the two models rotate at the same time. The turn command >> like other commands that create a motion returns immediately before any >> motion is done to allow you to start simultaneous motions. Then you use >> the "wait 360" command to wait until 360 frames have been rendered, then >> the .mp4 movie file is made. >>

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Adding H atoms
by Daniel VillanuevaAvalos 25 Jul '22

25 Jul '22

Hello, I am adding hydrogen atoms by entering addh#1 to the command line, and it works but when I export the pdb and import it into houdini, things are messed up. Sometimes it just doesn't show up and other times, just part of the structure shows up. Am I missing something? Thank you, Daniel.

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