- phenixbb - phenix-online.org

Analyzing MIR datasets
by Rajagopalan, Senapathy 07 Nov '09

07 Nov '09

Hi All, I am a new user to Phenix and am trying to process MIR datasets from a parameter file typing 'phenix.autosol mir.eff' and keep running into the error message saying: _______________ Possible choices: /Users/sena/data/crystallography/raw1025/Processing/iafinal_d212121.mtz:I,SIGI,merged /Users/sena/data/crystallography/raw1025/Processing/iafinal_d212121.mtz:IPR,SIGIPR,merged Please use scaling.input.xray_data.obs_labels to specify an unambiguous substring of the target label. Unable to get range of aniso B from xtriage output Multiple equally suitable arrays of observed xray data found. ******************************************************************************** Failed to carry out AutoSol_scale_and_analyze_mir: Sorry, there is something wrong with the file /Users/sena/data/crystallography/raw1025/Processing/iafinal_d212121.mtz ... xtriage cannot analyze it? ******************************************************************************** ___________________ The 'mir.eff' file contains: ------------------ # autosol { seq_file = sequence.dat #scaling.input.xray_data.obs_labels='I SIGI' # xray_data_labels = FP, SIGFP # autosol.input.xray_data.labels=FP labels='I SIGI' crystal_info { space_group = p212121 unit_cell = 49.020 73.140 187.350 90.000 90.000 90.00 } native { data = iafinal_d212121.mtz } deriv { data = s10final_d212121.mtz atom_type = I sites = 2 inano = noinano *inano anoonly } deriv { data = s13final_d212121.mtz atom_type = I sites = 1 inano = noinano *inano anoonly } deriv { data = s23final_d212121.mtz atom_type = I sites = 1 inano = noinano *inano anoonly } } ----------------- I guess the error comes because the program is not able to make a choice as to which columns to take from the mtz file. But no matter what 'label' syntax I use or where I use it, it doesn't seem to help. Obviously, I am missing something here. So could someone please help me with this. Also, I tried the same thing using the phenix wizard and it still gives me the same error. Thanks Sena Methodist. Leading Medicine. Recognized by U.S.News & World Report as an "Honor Roll" hospital Ranked No. 8 on FORTUNE magazine's list of the "100 Best Companies to Work For" in 2009 Designated as a Magnet hospital for excellence in nursing Visit us at methodisthealth.com Follow us at twitter.com/MethodistHosp ***CONFIDENTIALITY NOTICE*** This e-mail is the property of The Methodist Hospital and/or its relevant affiliates and may contain restricted and privileged material for the sole use of the intended recipient(s). Any review, use, distribution or disclosure by others is strictly prohibited. If you are not the intended recipient (or authorized to receive for the recipient), please contact the sender and delete all copies of the message. Thank you.

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molecular replacement - restricting rotation around a specified orientation
by Christine Gee 06 Nov '09

06 Nov '09

Dear Phenix developers, We have a protein with two sub domains (N-lobe and C-lobe) we are trying to solve by MR. The C-terminal sub domain solves fine (TFZ 11.1), but the N-terminal lobe is not being placed correctly. I read in the online documentation that you can specify a limited rotation range around the orientation you would expect for the N-lobe based on the C-lobe orientation. My question is, how do specify what orientation to start with? I know I need some Euler numbers, but are they just the same ones that the C-lobe writes out with and I use an N- lobe that is basically the other half of the C-lobe pdb (ie the X,Y,Z co-ordinates are consistent with each other at the beginning of the search)? Or do I need to position the N-lobe with the solution C-lobe and write it out for use in the search model, and then how do I specify the Euler? Also we were going to try and use normal mode perturbation to generate an ensemble and I was wondering if there is more documentation somewhere on how to do that? Regards Christine

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about Turbo Frodo
by Zhongli Cui 06 Nov '09

06 Nov '09

Dear all, I have ever used Turbo Frodo as the modelling software in protein crystallography. It is a very convinient software to learn. But it seems that the lience email of turbo is out of work. Does anyone know if Turbo is still maintained by AFMB and the new email for lience? Thanks Zhongli ---------------- Cui Zhongli Professor, Ph.D Dept. of Microbiology College of Life Sciences Nanjing Agricultural University 1 Weigang, Nanjing, 210095 Jiangsu Province P.R. China. Mail: czl(a)njau.edu.cn Tel: 86-25-84396753 Mob: (0)13951080529

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Running Phenix 1.5.2 with Martin Horvath
by Raghav Kalia 05 Nov '09

05 Nov '09

I recently downloaded and installed phenix 1.5-2. I can launch the GUI by double clicking on the phenix icon. However, I cannot get to run phenix.refine on the command line. How does one set paths so that phenix.refine will be recognized in a terminal window? Raghav Kalia

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Re: [phenixbb] phenixbb Digest, Vol 48, Issue 4
by Leo Sazanov 05 Nov '09

05 Nov '09

Thanks, restore results works fine for what I need now. phenixbb-request(a)phenix-online.org wrote: > Send phenixbb mailing list submissions to > phenixbb(a)phenix-online.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.phenix-online.org/mailman/listinfo/phenixbb > or, via email, send a message with subject or body 'help' to > phenixbb-request(a)phenix-online.org > > You can reach the person managing the list at > phenixbb-owner(a)phenix-online.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of phenixbb digest..." > > > Today's Topics: > > 1. Re: re-run jobs in GUI (Nathaniel Echols) > 2. Elbow ligand building (Joe Krahn) > 3. Re: Elbow ligand building (Nigel W Moriarty) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 4 Nov 2009 08:34:24 -0800 > From: Nathaniel Echols <NEchols(a)lbl.gov> > Subject: Re: [phenixbb] re-run jobs in GUI > To: PHENIX user mailing list <phenixbb(a)phenix-online.org> > Message-ID: <529970F2-E319-4152-B4F1-E46184755554(a)lbl.gov> > Content-Type: text/plain; charset=us-ascii; format=flowed; delsp=yes > > On Nov 4, 2009, at 8:08 AM, Leo Sazanov wrote: > >> Hi, in a new GUI how can one re-run previous jobs (to make some >> modifications to them)? >> > > Open the main GUI (the command 'phenix', or click the home button on > the toolbar of any other program), click the "job history" toolbar > button, select a job from the list, and click "restore results". This > should restore both the results tab or window, and the configuration. > There is also a "restore last job [for the current project]" button on > the toolbar. Any inconsistencies here are definitely a bug, but it > was working for most programs in 1.5-2. (The main exception is the > reflection file editor, but that will also save/restore results in the > next available nightly build.) > > >> If I just try to open parameter (.eff) file from the main file menu in >> Autobuild, the file does not show up, even though it exists. >> Just adding it to the list of input files works, but the information >> is >> not passed on into GUI? >> > > > It's a little complicated right now. If you want to apply the > contents of a parameter file, this is best done at startup - e.g. drag > and drop the file onto the launch icon, or use it as a command line > argument ('phenix.autobuild params.eff'). For phenix.refine, you can > also save default parameters (Preferences->Refinement, or project > settings, or from the utilities menu) and it will start with them pre- > loaded. Once the program window is drawn, however, it's clumsier - > files *should* be passed down to the command-line module (if not, also > a bug), but they won't immediately be applied to the GUI, because of > the way it tracks parameters internally. > > I can't promise that every pre-existing configuration file will be > processed cleanly by the GUI - it's difficult to anticipate what users > will try to do. If you encounter cases where the parameters are > misinterpreted, let me know. > > -------------------- > Nathaniel Echols > Lawrence Berkeley Lab > 510-486-5136 > NEchols(a)lbl.gov > > > > > > > > ------------------------------ > > Message: 2 > Date: Wed, 04 Nov 2009 12:35:01 -0500 > From: Joe Krahn <krahn(a)niehs.nih.gov> > Subject: [phenixbb] Elbow ligand building > To: PHENIX user mailing list <phenixbb(a)phenix-online.org> > Message-ID: <4AF1BB45.20707(a)niehs.nih.gov> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > I am having some problems building ligand parameters with elbow. > > I have an accurate reference structure, but elbow seems to "regularize" > the coordinates in a way the distorts the structure. Is there a way to > disable this? > > With --opt, QM optimization should hopefully remove distortions, but it > is not doing a very good job for this molecule. So, I decided to > optimize using Gaussian, and a better basis set. > > It seems that the Gaussian interface is still fairly simple, and it > seems that you have to edit the Gaussian.csh template. So, I did that, > but got the "Gaussian does not seem to be installed" message. > Unfortunately, elbow runs the Gaussian script with output to /dev/null, > so there is no way to see any error messages. Maybe that should be done > only when the --quiet flag is given. > > I edited the Python source to let errors go to the tty, and found that > the problem is in the way the script is invoked using "csh -c %s.csh". > That only works if "." is in your $PATH, which is often the case. It > also invokes an extra instance of csh, because it is invoked as a system > command. The correct way to run a shell script is to leave out the '-c'. > Elbow makes the script executable, so an even better approach is to just > leave out "csh", and do "os.system('./%s.csh' % project)". Then, the > script can be in sh/bash/etc. Maybe the was the intent of using '-c'? > > Thanks, > Joe Krahn > > > ------------------------------ > > Message: 3 > Date: Wed, 04 Nov 2009 10:09:47 -0800 > From: Nigel W Moriarty <NWMoriarty(a)lbl.gov> > Subject: Re: [phenixbb] Elbow ligand building > To: PHENIX user mailing list <phenixbb(a)phenix-online.org> > Message-ID: <4AF1C36B.3010500(a)lbl.gov> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Joe > > On 11/4/09 9:35 AM, Joe Krahn wrote: > >> I have an accurate reference structure, but elbow seems to "regularize" >> the coordinates in a way the distorts the structure. Is there a way to >> disable this? >> >> > eLBOW will always run a simple optimisation unless you specify the final > geometry you like using > > phenix.elbow --final-geometry accurate.pdb > > Naturally, you are smart to use a better input format thus > > phenix.elbow filename.sdf --final-geometry accurate.pdb > >> With --opt, QM optimization should hopefully remove distortions, but it >> is not doing a very good job for this molecule. So, I decided to >> optimize using Gaussian, and a better basis set. >> >> > Good thinking. > >> It seems that the Gaussian interface is still fairly simple, and it >> seems that you have to edit the Gaussian.csh template. So, I did that, >> but got the "Gaussian does not seem to be installed" message. >> Unfortunately, elbow runs the Gaussian script with output to /dev/null, >> so there is no way to see any error messages. Maybe that should be done >> only when the --quiet flag is given. >> >> > Maybe I'll implement this with a --verbose flag. > >> I edited the Python source to let errors go to the tty, and found that >> the problem is in the way the script is invoked using "csh -c %s.csh". >> That only works if "." is in your $PATH, which is often the case. It >> also invokes an extra instance of csh, because it is invoked as a system >> command. The correct way to run a shell script is to leave out the '-c'. >> Elbow makes the script executable, so an even better approach is to just >> leave out "csh", and do "os.system('./%s.csh' % project)". Then, the >> script can be in sh/bash/etc. Maybe the was the intent of using '-c'? >> > This is old code from before PHENIX had a smart module for running > commands. I'll update to code. > > Nigel > > -- Dr. Leonid A. Sazanov Research group leader Medical Research Council Mitochondrial Biology Unit Wellcome Trust / MRC Building Hills Road Cambridge CB2 0XY WEB: www.mrc-mbu.cam.ac.uk Tel: +44-1223-252910 Fax: +44-1223-252915

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Elbow ligand building
by Joe Krahn 05 Nov '09

05 Nov '09

I am having some problems building ligand parameters with elbow. I have an accurate reference structure, but elbow seems to "regularize" the coordinates in a way the distorts the structure. Is there a way to disable this? With --opt, QM optimization should hopefully remove distortions, but it is not doing a very good job for this molecule. So, I decided to optimize using Gaussian, and a better basis set. It seems that the Gaussian interface is still fairly simple, and it seems that you have to edit the Gaussian.csh template. So, I did that, but got the "Gaussian does not seem to be installed" message. Unfortunately, elbow runs the Gaussian script with output to /dev/null, so there is no way to see any error messages. Maybe that should be done only when the --quiet flag is given. I edited the Python source to let errors go to the tty, and found that the problem is in the way the script is invoked using "csh -c %s.csh". That only works if "." is in your $PATH, which is often the case. It also invokes an extra instance of csh, because it is invoked as a system command. The correct way to run a shell script is to leave out the '-c'. Elbow makes the script executable, so an even better approach is to just leave out "csh", and do "os.system('./%s.csh' % project)". Then, the script can be in sh/bash/etc. Maybe the was the intent of using '-c'? Thanks, Joe Krahn

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re-run jobs in GUI
by Leo Sazanov 05 Nov '09

05 Nov '09

Hi, in a new GUI how can one re-run previous jobs (to make some modifications to them)? If I just try to open parameter (.eff) file from the main file menu in Autobuild, the file does not show up, even though it exists. Just adding it to the list of input files works, but the information is not passed on into GUI? -- Dr. Leonid A. Sazanov Research group leader Medical Research Council Mitochondrial Biology Unit Wellcome Trust / MRC Building Hills Road Cambridge CB2 0XY WEB: www.mrc-mbu.cam.ac.uk Tel: +44-1223-252910 Fax: +44-1223-252915

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low resolution, high B, low R
by gerwald jogl 04 Nov '09

04 Nov '09

Hi All, I am working on a 4.2 A structure and feel somewhat uneasy about my refinement results. First, my R/Rfree at the moment is 0.18/0.25. The refinement is not complete and weights are not optimized, so the gap may get smaller. It's just that at 4.2 A, I don't quite expect such low R factors... There is nothing funny with the data, no messing around, no conversions - straightforward data set and a basic rigid body, individual_sites+group_adps, simulated annealing, no tls yet, no ncs. I am aware that one possible answer is that phenix is just really good... The other issue is about B factors. Phenix will happily refine B factors to values of 300 if there is no density in the region and that brings up the question about how to deal with disordered regions in general. Are there any current opinions out there about what would constitute 'reasonable' B factors? Conversely, when would a B factor indicate that it is better to remove the residue from the model instead of leaving it and calling it disordered. Also, this is after group_adp at 4.2 A - should I maybe take this as an indication that this is asking too much from the data and go back to a single adp per chain and tls? All comments are appreciated. Thanks! Gerwald

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Re: [phenixbb] phenixbb Digest, Vol 48, Issue 2
by Xuewu Zhang 04 Nov '09

04 Nov '09

You are right. It started in the 2nd macro cycle. I should have been a little more patient. Sorry about it. Thanks, Xuewu On Tue, Nov 3, 2009 at 2:00 PM, <phenixbb-request(a)phenix-online.org> wrote: > Send phenixbb mailing list submissions to > phenixbb(a)phenix-online.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.phenix-online.org/mailman/listinfo/phenixbb > or, via email, send a message with subject or body 'help' to > phenixbb-request(a)phenix-online.org > > You can reach the person managing the list at > phenixbb-owner(a)phenix-online.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of phenixbb digest..." > > > Today's Topics: > > 1. Re: optimization of wxc and wxu (Xuewu Zhang) > 2. Re: optimization of wxc and wxu (Pavel Afonine) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 3 Nov 2009 08:28:58 -0600 > From: Xuewu Zhang <xuewu.zhang(a)gmail.com> > Subject: Re: [phenixbb] optimization of wxc and wxu > To: phenixbb(a)phenix-online.org > Message-ID: > <926abad50911030628h31d09c53m59c2c84f1d024596(a)mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi phenix developers/gurus, > > I am using the latest night build of phenix on OS X snow leopard. I found > that phenix ignores these lines in my custom refinement file: > > refinement.target_weights.optimize_wxc="True" > refinement.target_weights.optimize_wxu="True" > > Manually setting up the scale factors however works. I am not sure whether > this is a bug or a platform related issue. > > Thanks, > Xuewu Zhang >

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Re: [phenixbb] optimization of wxc and wxu
by Xuewu Zhang 03 Nov '09

03 Nov '09

Hi phenix developers/gurus, I am using the latest night build of phenix on OS X snow leopard. I found that phenix ignores these lines in my custom refinement file: refinement.target_weights.optimize_wxc="True" refinement.target_weights.optimize_wxu="True" Manually setting up the scale factors however works. I am not sure whether this is a bug or a platform related issue. Thanks, Xuewu Zhang

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