October 2013 - phenixbb - phenix-online.org

Diffraction pattern from structure factors
by Bala Venkatakrishnan 25 Oct '13

25 Oct '13

Hi Are there programs available to generate a diffraction pattern from structure factors? Purely for learning purposes. -- Bala -- Balasubramanian Venkatakrishnan, Ph.D. Post-doctoral Fellow Molecular and Cellular Biochemistry Dept. 212 S Hawthorne Dr Simon Hall Room 213 Bloomington, IN 47405-7003 Indiana University Tel.:(812) 856-1874

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DEN refinement using CC instead of Rfree
by Morten Grøftehauge 25 Oct '13

25 Oct '13

Hi guys, Is there any way to do a DEN refinement run where it looks for the best map-model CC instead of the best Rfree? Even more useful would be map-model CC of selected residues... Or can I run DEN refinement on only part of the structure? That should in theory be faster. And since the Rfree values for the correct parts of the structure would be then fixed then I should get rid of the problem of Phenix selecting the refinement weights that result in the structure most like the input structure. Does that make sense? Cheers, Morten -- Morten K Grøftehauge, PhD Pohl Group Durham University

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job numbers
by SD Y 24 Oct '13

24 Oct '13

Hi, I am using latest version of Phenix. Since last week, I noticed that that two jobs having same number (not always). So, I cant open the recent job in GUI, though I could see results in folder. Is there any fix for this? ThanksSDY

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autobuild mistake
by Heather L Condurso 23 Oct '13

23 Oct '13

So I was running autobuild on the command line with: phenix.autobuild data=data.mtz model=model.pdb rebuild_in_place=False acceptable_r=0.2 I have a model from another data set that is missing some loops and new data sets which I would like to use autobuild to see if the model can be extended. I am using 1.8.4-1496 on a mac with osx 10.6.8. I was an idiot and when looking in the directory to check out one of the RUN_FILE_#.log files, I accidentally clicked on the RUN_FILE executable which started another AutoBuild subprocess. Since then all the other subprocesses had finished, but overall run stalled at: Splitting work into 4 jobs and running with 1 processors using sh background=False in ./AutoBuild_run_6_/TEMP0 Final job will be run with sh with background=True Starting job 1...Log will be: ./AutoBuild_run_6_/TEMP0/RUN_FILE_8.log Starting job 2...Log will be: ./AutoBuild_run_6_/TEMP0/RUN_FILE_9.log Starting job 3...Log will be: ./AutoBuild_run_6_/TEMP0/RUN_FILE_10.log Starting job 4...Log will be: ./AutoBuild_run_6_/TEMP0/RUN_FILE_11.log And the combine and extend didn't happen. I saw a post about combining models from autobuild but it was for rebuild_in_place=True and the post mentioned that the models needed to have identical sequences for it to work. Is there a way to save my mistake without starting over? The run I had restarted had yielded Rs=999.9 so If there is a way to maybe combine just 3 of the 4 that may be helpful as well. Thanks, Heather Condurso condurso(a)bc.edu

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No working nightlies since 1.8.4-1496?
by Ben Eisenbraun 23 Oct '13

23 Oct '13

Hi All, I don't see any nightlies listed since then, and trolling the build pages, it looks like things are in a state of flux right now with quite a few broken builds. I don't actually care about the nightlies per se; I have a user that wants to try PHENIX with Rosetta refinement, and per an older thread, we need a Rosetta nightly release for that to work. Do we also need a PHENIX nightly? Or should 1.8.4 work for this purpose? Thanks. -ben -- | Ben Eisenbraun | SBGrid Consortium | http://sbgrid.org | | Harvard Medical School | http://hms.harvard.edu |

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Postdoctoral Position in Protein Biochemistry / X-ray Crystallography (funded by Cancer Research UK) at ICR
by Sebastian Guettler 22 Oct '13

22 Oct '13

Dear PHENIX Community, We are currently looking for a postdoctoral fellow to join our research programme on the regulation and functions of ADP-ribosyltransferases. Please see the job description for the position and instructions on how to apply below. Best wishes, Sebastian Post-doctoral Training Fellow: Protein Biochemistry / X-ray Crystallography (funded by Cancer Research UK) We seek to appoint a Post-doctoral Training Fellow to a new team led by Dr Sebastian Guettler in the Divisions of Structural and Cancer Biology. The post is funded by Cancer Research UK. The successful applicant will undertake biochemical, crystallographic and functional studies on members of the ADP-ribosyltransferase (or “PARP”) family of proteins and their regulators. Our goal is to gain insight into the control and cellular roles of these enzymes with a specific interest in ADP-ribosyltransferase-dependent signalling processes linked to cancer. Applicants should possess a PhD (or equivalent) in biochemistry or molecular biology. Experience with recombinant DNA techniques, high-quality protein expression and purification, protein characterisation (such as protein-protein interaction analyses and enzymology) as well as protein crystallography is essential. Experience in protein production in insect cells would be of advantage. Appointment will be on a Fixed Term Contract for 3 years in the first instance, with a starting salary in the range of £28,425 to £34,944 p.a. inclusive (based on previous post-doctoral experience). For further details and instructions on how to apply, please refer to our online vacancy and recruitment site at http://www.icr.ac.uk/jobsearch, quoting job reference number 1376940 for this position. Closing date: 22nd November 2013 While applications need to be placed via our online system, informal inquiries can be sent to Dr Sebastian Guettler at sebastian.guettler(a)icr.ac.uk<mailto:[email protected]>. Research in the Divisions of Structural and Cancer Biology focuses on the functional, biochemical, and structural characterisation of cellular processes relevant to cancer and cancer therapy. The Division of Structural Biology has managed facilities for protein crystallography (crystallisation robots, Bruker Microstar and CCD detector), cryo-electron microscopy (FEI Tecnai F20 and T12), and protein production with expertise in multi-subunit expression (insect cell, yeast and bacterial expression, including a 60-litre fermentor). The Division is also well equipped with instrumentation for biophysical analysis (e.g. ITC, fluorescence, multi-angle light scattering). The Division of Cancer Biology provides a state-of-the-art infrastructure for mammalian cell culture, imaging, mammalian genetics, chemical biology and proteomics. The Institute of Cancer Research (ICR) is one of the world’s most influential cancer research institutes. Our mission is to make the discoveries that defeat cancer. We have a long and distinguished history of research with a major impact on the outcome for cancer patients. Our unique partnership with The Royal Marsden NHS Foundation Trust (RMH) makes us the largest comprehensive cancer centre in Europe, performing high quality original basic research and translational studies. Under the leadership of Chief Executive Professor Alan Ashworth FRS, we are committed to attracting, developing and retaining the best minds in the world. The ICR was ranked as the UK’s top academic research centre in the 2008 Higher Education Funding Council Research Assessment Exercise. Based on our publication record, citations and impact we rank among the world’s leading cancer research centres. Sebastian Guettler, PhD | Team Leader The Institute of Cancer Research | 237 Fulham Road | London | SW3 6JB | United Kingdom Lab: room 6S8 | Office: room 6S23.2 T (office) +44-(0)20-7153-5122 | T (lab) x5180 | Fax x5457 | E sebastian.guettler(a)icr.ac.uk<mailto:[email protected]> W http://www.icr.ac.uk/research/team_leaders/Guettler_Sebastian/index.shtml<http://www.icr.ac.uk/> | Twitter @ICRnews<https://twitter.com/ICRnews> Making the discoveries that defeat cancer [cid:[email protected]] The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP. This e-mail message is confidential and for use by the addressee only. If the message is received by anyone other than the addressee, please return the message to the sender by replying to it and then delete the message from your computer and network.

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Autobuild error
by Nora Cronin 21 Oct '13

21 Oct '13

Whilst running Autobuild SA omit map using 40 segments one OMIT region fail and the program quits. Error as follow: Can you help? Summary of output files for Solution 1 from rebuild cycle 2 --- Model (PDB file) --- pdb_file: /local/ncronin/phenix/APC4/Autobuild_20131018/AutoBuild_run_2_/TEMP0/AutoBuild_run_5_/overall_best.pdb --- Data for refinement FP SIGFP PHIM FOMM HLAM HLBM HLCM HLDM FreeR_flag --- refine_data: /local/ncronin/phenix/APC4/Autobuild_20131018/AutoBuild_run_2_/TEMP0/AutoBuild_run_5_/overall_best_refine_data.mtz AutoBuild_build_cycle AutoBuild Run 5 Fri Oct 18 13:30:32 2013 Ending these rebuild cycles as the limit is reached All done with build cycles in this region AutoBuild_set_up_build AutoBuild Run 5 Fri Oct 18 13:30:32 2013 Traceback (most recent call last): File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/autosol/AutoBaseExtend.py", line 989, in DoNextMethod self.CarryOutBest() # to be obtained after it is finished File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/autosol/AutoBaseExtend.py", line 2146, in CarryOutBest getattr(self,str(self.application_method))() # call this fn File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/wizards/AutoBuild.py", line 1832, in AutoBuild_set_up_build self.AutoBuild_finish_current_region() File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/wizards/AutoBuild.py", line 1909, in AutoBuild_finish_current_region self.AutoBuild_update_ncs() File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/wizards/AutoBuild.py", line 5567, in AutoBuild_update_ncs ],quiet=True,out=f) File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/command_line/find_ncs.py", line 324, in __init__ self.read_ncs_as_file(params,out=out) File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/command_line/find_ncs.py", line 511, in read_ncs_as_file quiet=self.quiet,log=null_out()) File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/command_line/simple_ncs_from_pdb.py", line 546, in __init__ starting_residue_numbers) File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/command_line/simple_ncs_from_pdb.py", line 1326, in find_invariant_groups minimum_size=min_size) File "/common/app/phenix/phenix-1.8.4-1496/cctbx_project/mmtbx/invariant_domain.py", line 35, in __init__ minimum_size=minimum_size) File "/common/app/phenix/phenix-1.8.4-1496/cctbx_project/mmtbx/invariant_domain.py", line 70, in process size, index = self.find_largest( matches, used ) File "/common/app/phenix/phenix-1.8.4-1496/cctbx_project/mmtbx/invariant_domain.py", line 168, in find_largest max_size = flex.max( sizes ) RuntimeError: unidentifiable C++ exception Traceback (most recent call last): File "/common/app/phenix/phenix-1.8.4-1496/build/mac-intel-osx-x86_64/../../phenix/phenix/command_line/autobuild.py", line 230, in <module> run_autobuild=run_autobuild(args=sys.argv[1:]) File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/autosol/wizard_command_line.py", line 564, in __init__ self.RunWizard() File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/autosol/wizard_command_line.py", line 1000, in RunWizard self.runWizard.run() File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/autosol/wizard_command_line.py", line 137, in run self.Wizard.Run(info='script') File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/autosol/AutoBaseExtend.py", line 838, in Run self.DoNextMethod() File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/autosol/AutoBaseExtend.py", line 1003, in DoNextMethod raise AssertionError, line AssertionError: Traceback (most recent call last): File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/autosol/AutoBaseExtend.py", line 989, in DoNextMethod self.CarryOutBest() # to be obtained after it is finished File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/autosol/AutoBaseExtend.py", line 2146, in CarryOutBest getattr(self,str(self.application_method))() # call this fn File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/wizards/AutoBuild.py", line 1832, in AutoBuild_set_up_build self.AutoBuild_finish_current_region() File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/wizards/AutoBuild.py", line 1909, in AutoBuild_finish_current_region self.AutoBuild_update_ncs() File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/wizards/AutoBuild.py", line 5567, in AutoBuild_update_ncs ],quiet=True,out=f) File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/command_line/find_ncs.py", line 324, in __init__ self.read_ncs_as_file(params,out=out) File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/command_line/find_ncs.py", line 511, in read_ncs_as_file quiet=self.quiet,log=null_out()) File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/command_line/simple_ncs_from_pdb.py", line 546, in __init__ starting_residue_numbers) File "/common/app/phenix/phenix-1.8.4-1496/phenix/phenix/command_line/simple_ncs_from_pdb.py", line 1326, in find_invariant_groups minimum_size=min_size) File "/common/app/phenix/phenix-1.8.4-1496/cctbx_project/mmtbx/invariant_domain.py", line 35, in __init__ minimum_size=minimum_size) File "/common/app/phenix/phenix-1.8.4-1496/cctbx_project/mmtbx/invariant_domain.py", line 70, in process size, index = self.find_largest( matches, used ) File "/common/app/phenix/phenix-1.8.4-1496/cctbx_project/mmtbx/invariant_domain.py", line 168, in find_largest max_size = flex.max( sizes ) RuntimeError: unidentifiable C++ exception Best regards Nora Dr N B Cronin X-Ray Laboratory Manager Tel. (+44) 020 7153 5445 Section of Structural Biology Fax. (+44) 020 7153 5456 Chester Beatty Laboratories mobile: (+44) 07787554059 The Institute of Cancer Research 237 Fulham Road London SW3 6JB The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP. This e-mail message is confidential and for use by the addressee only. If the message is received by anyone other than the addressee, please return the message to the sender by replying to it and then delete the message from your computer and network.

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anisotropic refinement based on B values
by Yarrow Madrona 20 Oct '13

20 Oct '13

I'm sure that this has probably already been covered but I am having some problem finding out how to tell phenix to make a decision whether to refine isotropically or anisotropically based on B factor values. Is this something you can do with a python script? Thanks. -Yarrow -- Yarrow Madrona Graduate Student Molecular Biology and Biochemistry Dept. University of California, Irvine Natural Sciences I, Rm 2403 Irvine, CA 92697

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Re: [phenixbb] increasing NCS restraints
by Mark van Raaij 17 Oct '13

17 Oct '13

Oops, 1 vote for making phenixbb default reply to sender only.... Mark van Raaij <mjvanraaij(a)cnb.csic.es> wrote: >Dont worry about it, we are alli diots...even without commuting 4 hrs a day > >Yarrow Madrona <amadrona(a)uci.edu> wrote: > >>Hi Dale, >> >>That is right! And that is what I concluded yesterday yet I somehow forgot >>all that overnight. Starting a new job and commuting 4 hours a day has >>taken a toll on my brain. I am an idiot. >> >>-Yarrow >> >>> >>> I'm puzzled. Didn't you say that the translation of your ncs >>> two-fold was not equal to half the "a" cell edge? If it is not >>> a translation of 1/2 (in fractional coordinates) then it cannot >>> be a crystallographic symmetry element and your space group cannot >>> be P212121. Unless this condition is met, the similarity of your >>> molecules is unimportant. >>> >>> Dale Tronrud >>> >>> On 10/17/2013 12:48 PM, Yarrow Madrona wrote: >>>> I am doing restrained NCS refinement and would like to know how to set >>>> the >>>> target weight of the cartesian restraint in the command line? I also >>>> found >>>> a sigma value in the GUI. I read that I can decrease it in order to >>>> increase the NCS restraints. However, I have seen this under Torsional >>>> restraints. Does this also apply to cartesian restraints? >>>> >>>> I am doing this so that I can look at the differences in position and >>>> B-factors of two molecules in the ASU that I am trying to determine are >>>> related by a perfect or imperfect 2(1) screw axis. (I posted a question >>>> about this on the CCP4 bullitan board.) If the values between molecules >>>> are exactly the same then presumably the space group is actually P212121 >>>> with 1molecule in the asu instead of P21 with two molecules. I already >>>> know that the P21 dimer superimposes almost exactly on the P212121 >>>> monomer >>>> and it's symmetry mate. I just don't know how "perfectly" they align and >>>> I >>>> am hoping this approach will tell me. I hope this makes some sense. >>>> >>>> -Yarrow >>>> >>> _______________________________________________ >>> phenixbb mailing list >>> phenixbb(a)phenix-online.org >>> http://phenix-online.org/mailman/listinfo/phenixbb >>> >>> >> >> >>-- >>Yarrow Madrona >> >>Graduate Student >>Molecular Biology and Biochemistry Dept. >>University of California, Irvine >>Natural Sciences I, Rm 2403 >>Irvine, CA 92697 >> >> >> >>_______________________________________________ >>phenixbb mailing list >>phenixbb(a)phenix-online.org >>http://phenix-online.org/mailman/listinfo/phenixbb >_______________________________________________ >phenixbb mailing list >phenixbb(a)phenix-online.org >http://phenix-online.org/mailman/listinfo/phenixbb

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Re: [phenixbb] increasing NCS restraints
by Mark van Raaij 17 Oct '13

17 Oct '13

Dont worry about it, we are alli diots...even without commuting 4 hrs a day Yarrow Madrona <amadrona(a)uci.edu> wrote: >Hi Dale, > >That is right! And that is what I concluded yesterday yet I somehow forgot >all that overnight. Starting a new job and commuting 4 hours a day has >taken a toll on my brain. I am an idiot. > >-Yarrow > >> >> I'm puzzled. Didn't you say that the translation of your ncs >> two-fold was not equal to half the "a" cell edge? If it is not >> a translation of 1/2 (in fractional coordinates) then it cannot >> be a crystallographic symmetry element and your space group cannot >> be P212121. Unless this condition is met, the similarity of your >> molecules is unimportant. >> >> Dale Tronrud >> >> On 10/17/2013 12:48 PM, Yarrow Madrona wrote: >>> I am doing restrained NCS refinement and would like to know how to set >>> the >>> target weight of the cartesian restraint in the command line? I also >>> found >>> a sigma value in the GUI. I read that I can decrease it in order to >>> increase the NCS restraints. However, I have seen this under Torsional >>> restraints. Does this also apply to cartesian restraints? >>> >>> I am doing this so that I can look at the differences in position and >>> B-factors of two molecules in the ASU that I am trying to determine are >>> related by a perfect or imperfect 2(1) screw axis. (I posted a question >>> about this on the CCP4 bullitan board.) If the values between molecules >>> are exactly the same then presumably the space group is actually P212121 >>> with 1molecule in the asu instead of P21 with two molecules. I already >>> know that the P21 dimer superimposes almost exactly on the P212121 >>> monomer >>> and it's symmetry mate. I just don't know how "perfectly" they align and >>> I >>> am hoping this approach will tell me. I hope this makes some sense. >>> >>> -Yarrow >>> >> _______________________________________________ >> phenixbb mailing list >> phenixbb(a)phenix-online.org >> http://phenix-online.org/mailman/listinfo/phenixbb >> >> > > >-- >Yarrow Madrona > >Graduate Student >Molecular Biology and Biochemistry Dept. >University of California, Irvine >Natural Sciences I, Rm 2403 >Irvine, CA 92697 > > > >_______________________________________________ >phenixbb mailing list >phenixbb(a)phenix-online.org >http://phenix-online.org/mailman/listinfo/phenixbb

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