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Hydrogens of ligands generated in elbow explode in coot realspace refinement
by Schubert, Carsten [PRDUS] 07 Dec '07

07 Dec '07

Hi, when I refine a ligand with hydrogens in coot using realspace refinement, the hydrogens explode into the surrounding density. This only happens with ligand/cif files generated in elbow and not libcheck. Coot apparently needs and additional loop in the .cif file: _chem_comp_tree.xxxx, which is missing from the elbow output. Unfortunately the geometry generated by libcheck is pretty dismal, so I can probably get around this by running libcheck on the refined coords from elbow ... Nigel, is it possible to fix elbow for the next rc? PS I am running the latest phenix (rc6) and coot 0.33 if that helps. Cheers Carsten

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Question about adding hydrogrens with reduce -- parameters for phenix.refine
by Schubert, Carsten [PRDUS] 07 Dec '07

07 Dec '07

Hi I am trying to generate a model with all hydrogens placed using reduce. To my surprise it only applies hydrogens to a selected few residues. How do I coax reduce to add ALL hydrogens to my model, according to the Richardson Lab paper this should be possible? The help from reduce was not helpful in that regard. Or is adding all hydrogens a bad idea? Along those lines. If I would use another tool to generate the hydrogens, like CNS(X) or Maeastro, how compatible are the parameter files? Thanks for any input Carsten

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Re: [phenixbb] Forcing autobuild wizard to do a complete rebuild
by Tom Terwilliger 04 Dec '07

04 Dec '07

Hi Carsten, Yes, I see this is unclear. All commands listed at the end of the documentation for each wizard can be applied at the command line. (Not just the ones labelled command-line only). All the best, Tom T At 11:15 AM 12/3/2007, you wrote: >Thanks Tom, Peter > >As a follow-up question, which may have been addressed in the >manual, but I don't recall seeing it: Does the (wizard) command line >accept ALL keywords under the autobuild/autosol scope or ONLY the >ones listed as "command-line-only"? I assumed (wrongfully?) that the >command line only accepts the keywords explicitely listed under >"command-line-only", and the rest is reserved for scripts/input files. > >I know, I could test this out, but a general clarification by the >experts and an addition to the manual, if necessary, would be great. > >Cheers, > > Carsten > > > > > -----Original Message----- > > From: phenixbb-bounces(a)phenix-online.org > > [mailto:[email protected]]On Behalf Of Tom > > Terwilliger > > Sent: Monday, December 03, 2007 12:59 PM > > To: PHENIX user mailing list > > Subject: Re: [phenixbb] Forcing autobuild wizard to do a complete > > rebuild > > > > > > Hi Carsten, > > > > You can tell the autobuild wizard from the command line: > > > > rebuild_in_place=False > > > > You can also set this in the GUI on the 2nd input screen at the top > > of the screen. > > > > I hope that helps! > > -Tom T > > > > At 10:17 AM 12/3/2007, you wrote: > > >Content-class: urn:content-classes:message > > >Content-Type: multipart/alternative; > > > boundary="----_=_NextPart_001_01C835D0.68A40BB9" > > > > > >Hi, > > > > > >I am using the autobuild wizard in the latest phenix release to > > >rebuild a model from a MR solution. Since the MR-template I used > > >has been modified with chainsaw, its sequence identity to the target > > >sequence is fairly high. The autobuild wizard therefore uses the > > >rebuilt-in-place mode to rebuild the model. How can I force the > > >wizard to do a complete rebuild? > > > > > >Thanks > > > > > > Carsten > > >_______________________________________________ > > >phenixbb mailing list > > >phenixbb(a)phenix-online.org > > >http://www.phenix-online.org/mailman/listinfo/phenixbb > > > > > > > > > > Thomas C. Terwilliger > > Mail Stop M888 > > Los Alamos National Laboratory > > Los Alamos, NM 87545 > > > > Tel: 505-667-0072 email: terwilliger(a)LANL.gov > > Fax: 505-665-3024 SOLVE web site: >http://solve.lanl.gov >PHENIX web site: http:www.phenix-online.org >ISFI Integrated Center for Structure and Function Innovation web >site: http://techcenter.mbi.ucla.edu >TB Structural Genomics Consortium web site: http://www.doe-mbi.ucla.edu/TB > > >_______________________________________________ >phenixbb mailing list >phenixbb(a)phenix-online.org >http://www.phenix-online.org/mailman/listinfo/phenixbb > > >_______________________________________________ >phenixbb mailing list >phenixbb(a)phenix-online.org >http://www.phenix-online.org/mailman/listinfo/phenixbb Thomas C. Terwilliger Mail Stop M888 Los Alamos National Laboratory Los Alamos, NM 87545 Tel: 505-667-0072 email: terwilliger(a)LANL.gov Fax: 505-665-3024 SOLVE web site: http://solve.lanl.gov PHENIX web site: http:www.phenix-online.org ISFI Integrated Center for Structure and Function Innovation web site: http://techcenter.mbi.ucla.edu TB Structural Genomics Consortium web site: http://www.doe-mbi.ucla.edu/TB

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Re: [phenixbb] Forcing autobuild wizard to do a complete rebuild
by Tom Terwilliger 04 Dec '07

04 Dec '07

Hi Carsten, You can tell the autobuild wizard from the command line: rebuild_in_place=False You can also set this in the GUI on the 2nd input screen at the top of the screen. I hope that helps! -Tom T At 10:17 AM 12/3/2007, you wrote: >Content-class: urn:content-classes:message >Content-Type: multipart/alternative; > boundary="----_=_NextPart_001_01C835D0.68A40BB9" > >Hi, > >I am using the autobuild wizard in the latest phenix release to >rebuild a model from a MR solution. Since the MR-template I used >has been modified with chainsaw, its sequence identity to the target >sequence is fairly high. The autobuild wizard therefore uses the >rebuilt-in-place mode to rebuild the model. How can I force the >wizard to do a complete rebuild? > >Thanks > > Carsten >_______________________________________________ >phenixbb mailing list >phenixbb(a)phenix-online.org >http://www.phenix-online.org/mailman/listinfo/phenixbb Thomas C. Terwilliger Mail Stop M888 Los Alamos National Laboratory Los Alamos, NM 87545 Tel: 505-667-0072 email: terwilliger(a)LANL.gov Fax: 505-665-3024 SOLVE web site: http://solve.lanl.gov PHENIX web site: http:www.phenix-online.org ISFI Integrated Center for Structure and Function Innovation web site: http://techcenter.mbi.ucla.edu TB Structural Genomics Consortium web site: http://www.doe-mbi.ucla.edu/TB

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Forcing autobuild wizard to do a complete rebuild
by Schubert, Carsten [PRDUS] 04 Dec '07

04 Dec '07

Hi, I am using the autobuild wizard in the latest phenix release to rebuild a model from a MR solution. Since the MR-template I used has been modified with chainsaw, its sequence identity to the target sequence is fairly high. The autobuild wizard therefore uses the rebuilt-in-place mode to rebuild the model. How can I force the wizard to do a complete rebuild? Thanks Carsten

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phenix gui startup problem
by david albesa-jove 01 Dec '07

01 Dec '07

Dear phenix users, After installation of phenix using phenix-installer-1.3b-rc6-intel-linux-2.6-x86_64.tar and setting up the environmental variables, phenix gui fails to startup giving the following error: (99, 'Cannot assign requested address'). See bellow for further details. Thanks for your help, David ************************************************************8 [root@bio-daj2 phenix2]# phenix +++++++++++++++++++++++++++++++++++ Warning +++++++++++++++++++++++++++++++++++ Hostname is bio-daj2.cmmi.ic.ac.uk but fully qualified domain is bio-daj2 +++++++++++++++++++++++++++++++++++ Warning +++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++++++ Warning +++++++++++++++++++++++++++++++++++ IP nslookup is ls-saf-g34b.saf.ic.ac.uk but FQDN is bio-daj2 +++++++++++++++++++++++++++++++++++ Warning +++++++++++++++++++++++++++++++++++ Running the PHENIX GUI with /usr/local/phenix-1.3b-rc6/build/intel- linux-2.6-x86_64/base/bin/python PHENIX distribution located in /usr/local/phenix-1.3b-rc6/phenix Exception in thread Thread-1: Traceback (most recent call last): File "/usr/local/phenix-1.3b-rc6/build/intel- linux-2.6-x86_64/base/lib/python2.5/threading.py", line 460, in __bootstrap self.run() File "/usr/local/phenix-1.3b-rc6/build/intel- linux-2.6-x86_64/base/lib/python2.5/threading.py", line 440, in run self.__target(*self.__args, **self.__kwargs) File "/usr/local/phenix-1.3b-rc6/phenix/wxGUI/GUIServer.py", line 14, in __init__ PhenixServer.PhenixServer.__init__(self, port, GUIRequestHandler) File "/usr/local/phenix-1.3b-rc6/phenix/phenix/server/PhenixServer.py", line 50, in __init__ ddbs = apply(func, (server_address, handler),{}) File "/usr/local/phenix-1.3b-rc6/phenix/phenix/server/SocketServer.py", line 333, in __init__ self.server_bind() File "/usr/local/phenix-1.3b-rc6/phenix/phenix/server/PhenixServer.py", line 65, in server_bind SocketServer.ThreadingTCPServer.server_bind(self) File "/usr/local/phenix-1.3b-rc6/phenix/phenix/server/SocketServer.py", line 344, in server_bind self.socket.bind(self.server_address) File "<string>", line 1, in bind error: (99, 'Cannot assign requested address') ======================================================= David Albesa-Jove PhD Centre for Molecular Microbiology and Infection Division of Cell and Molecular Biology Flowers Building, Level 1 South Kensington Campus Imperial College London London. SW7 2AZ. Tel: 020.7594.3070 e-mail: d.albesa-jove(a)imperial.ac.uk

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HHMI X-ray lab manager/Research Scientist Job
by Marcelo Carlos Sousa 29 Nov '07

29 Nov '07

To all interested parties: A Research Scientist / X-ray lab manager position in the lab of Tom Cech in Boulder, Colorado is open. Job Description: The Howard Hughes Medical Institute, a leading biomedical research organization, is seeking an experienced scientist to manage our X-ray crystallography facility at the Cech research laboratory at the University of Colorado campus in Boulder. The facility is equipped with two Rigaku generators and R-Axis IV++ detectors for data collection, a linux cluster, and Macintosh computers for calculations and graphics, and a Fluidigm microfluidics crystallizer. The successful candidate will (1) Carry out routine maintenance on these instruments and coordinate service under service contracts; (2) perform routine Unix system administration and crystallographic software management; (3) provide basic training in the use of x-ray crystallographic equipment and software to users; and (4) engage in independent or collaborative research. Preferred qualifications include a Ph.D. degree in an appropriate field of science or technology, and three years of experience in a Research Specialist level position. Previous experience in Unix/Linux system administration and routine maintenance of crystallography hardware is essential. HHMI offers an excellent salary and comprehensive benefits package. Interested candidates please forward a statement of interest, CV, publications and references by December 30, 2007 to Ms. Robbie Haywood Oglesby, Administrative Assistant, 1200 Moursund Ave S101, Houston, Texas 77030 or e-mail regiondjobs(a)hhmi.org (Include Research Specialist - Cech Laboratory in the subject line of your e-mail). ____________________________________________ Marcelo C. Sousa, Ph.D. Department of Chemistry and Biochemistry Cristol Chemistry Building. Room 100 215 UCB University of Colorado at Boulder Boulder, CO 80309 Phone: (303) 735 4341 Fax: (303) 492 5894

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ICSG 2008 Oxford: First announcement
by Tom Terwilliger 28 Nov '07

28 Nov '07

Dear PHENIX users, You may be interested in this announcement for the International Conference on Structural Genomics to be held in Oxford, UK Sept. 20-24, 2008. All the best, Tom T Thomas C. Terwilliger Mail Stop M888 Los Alamos National Laboratory Los Alamos, NM 87545 Tel: 505-667-0072 email: terwilliger(a)LANL.gov Fax: 505-665-3024 SOLVE web site: http://solve.lanl.gov PHENIX web site: http:www.phenix-online.org ISFI Integrated Center for Structure and Function Innovation web site: http://techcenter.mbi.ucla.edu TB Structural Genomics Consortium web site: http://www.doe-mbi.ucla.edu/TB

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hydrogens in low resolution structure refinement
by Stefanie Krieg 17 Nov '07

17 Nov '07

Dear all! I am refining two structures at 3.0 and 2.7 A. In some older threads on this board I found that you recommended adding hydrogens to the pdb file even at this resolution. I tried that (adding hydrogens with reduce and refine with riding hydrogens) but inspite of what I read in your postings, my R-Factors went up by 1% (not down as was predicted). Are there any other keywords which could be changed or do you have any other ideas why this could be? Thanks in advance! Stefanie

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Re: [phenixbb] use of wavelength_list=
by Tom Terwilliger 13 Nov '07

13 Nov '07

Hi Bryan, phenix.autosol uses the values in wavelength_list to guess scattering factors if you do not supply values for scattering factors. All the best, -Tom T At 03:21 PM 11/10/2007, you wrote: >does phenix use the 'wavelength_list=' command line flag in calculations? >or is it used for no more than data set labeling e.g. derivatives, as >solve works? > >-bryan >_______________________________________________ >phenixbb mailing list >phenixbb(a)phenix-online.org >http://www.phenix-online.org/mailman/listinfo/phenixbb Thomas C. Terwilliger Mail Stop M888 Los Alamos National Laboratory Los Alamos, NM 87545 Tel: 505-667-0072 email: terwilliger(a)LANL.gov Fax: 505-665-3024 SOLVE web site: http://solve.lanl.gov PHENIX web site: http:www.phenix-online.org ISFI Integrated Center for Structure and Function Innovation web site: http://techcenter.mbi.ucla.edu TB Structural Genomics Consortium web site: http://www.doe-mbi.ucla.edu/TB

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