- phenixbb - phenix-online.org

Will phenix.refine read CNS *.cv files?
by Scott Classen 15 Jan '09

15 Jan '09

Hi all, I'm embarking on a collaboration with someone who is providing me with CNS cross validated data files. They look something like this. NREFlection= 92086 ANOMalous=FALSe { equiv. to HERMitian=TRUE} DECLare NAME=FOBS DOMAin=RECIprocal TYPE=REAL END DECLare NAME=SIGMA DOMAin=RECIprocal TYPE=REAL END DECLare NAME=IOBS DOMAin=RECIprocal TYPE=REAL END DECLare NAME=SIGI DOMAin=RECIprocal TYPE=REAL END DECLare NAME=TEST DOMAin=RECIprocal TYPE=INTE END INDE 3 0 0 FOBS= 100.142 SIGMA= 1.478 IOBS= 10028.400 SIGI= 293.800 TEST= 0 INDE 4 0 0 FOBS= 158.996 SIGMA= 2.329 IOBS= 25279.600 SIGI= 735.200 TEST= 0 INDE 5 0 0 FOBS= 492.449 SIGMA= 17.677 IOBS= 0.242506E+06 SIGI= 17098.000 TEST= 0 INDE 7 0 0 FOBS= 246.492 SIGMA= 3.127 IOBS= 60758.400 SIGI= 1531.800 TEST= 0 INDE 8 0 0 FOBS= 32.790 SIGMA= 0.549 IOBS= 1075.200 SIGI= 35.700 TEST= 1 INDE 9 0 0 FOBS= 426.866 SIGMA= 8.886 IOBS= 0.182215E+06 SIGI= 7507.000 TEST= 0 INDE 10 0 0 FOBS= 411.347 SIGMA= 8.597 IOBS= 0.169206E+06 SIGI= 6999.000 TEST= 0 INDE 11 0 0 FOBS= 87.275 SIGMA= 1.346 IOBS= 7617.000 SIGI= 233.200 TEST= 0 When I try to run phenix.refine --dry_run my_model.pdb my_CNS_cv_file.cv I get the following error: Processing inputs. This may take a minute or two. Sorry: Unknown file format: my_CNS_cv_file.cv Any ideas? Thanks, Scott ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Scott Classen, Ph.D. SIBYLS Beamline 12.3.1 http://bl1231.als.lbl.gov Advanced Light Source Lawrence Berkeley National Laboratory 1 Cyclotron Rd MS6R2100 Berkeley, CA 94720 C) 510.206.4418 O) 510.495.2697 Beamline) 510.495.2134 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

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Re: [phenixbb] Will phenix.refine read CNS *.cv files?
by Scott Classen 15 Jan '09

15 Jan '09

Hi Nick, I think I tried that at some point, but the problem lies in the IOBS. Some are regular float fortran format: INDE 3 0 0 FOBS= 100.142 SIGMA= 1.478 IOBS= 10028.400 SIGI= 293.800 TEST= 0 while other IOBS are large and for some reason CNS decided to put them in scientific notation such as INDE 5 0 0 FOBS= 492.449 SIGMA= 17.677 IOBS= 0.242506E+06 SIGI= 17098.000 TEST= 0 As far as I can tell this requires two sets of fortran format statements for f2mtz to work properly. format '(6X,3F5.0,6X,F10.3,7X,F10.3,6X,E15.3,/,24X,F10.3,6X,F10.0)' or format '(6X,3F5.0,6X,F10.3,7X,F10.3,6X,F10.3,/,24X,F10.3,6X,F10.0)' I'm playing around with with grep to separate the original cv file into reflections with IOBS in F10.3 format and those with IOBS in E15.3 format, convert with f2mtz, then CAD them together, but this is bloody cumbersome. I was hoping phenix.refine would just automagically figure it all out. Scott On Jan 14, 2009, at 5:35 PM, Noinaj, Nicholas (NIH/NIDDK) [F] wrote: > Scott, > > <not sure if anyone has remedied your problem yet> > > I don't know if you can read cns file directly into phenix.refine. > but > here is another option....convert the cns file to *.mtz using CCP4. > If > you use the CCP4i GUI --> Reflection Data utilities --> Convert > to/modify/extend MTZ. You can also retain the original flagged > reflections here also. You can then use the *.mtz file in > phenix.refine. > > If you need further help, just drop me a quick email. I can also > try it > here if you supply me with the data file, but this may be too 'top > secret' (lol). Best of Luck! > > > > > > Cheers, > Nick > > > > -----Original Message----- > From: Scott Classen [mailto:[email protected]] > Sent: Wednesday, January 14, 2009 8:06 PM > To: PHENIX user mailing list > Subject: [phenixbb] Will phenix.refine read CNS *.cv files? > > Hi all, > I'm embarking on a collaboration with someone who is providing me with > CNS cross validated data files. They look something like this. > > > NREFlection= 92086 > ANOMalous=FALSe { equiv. to HERMitian=TRUE} > DECLare NAME=FOBS DOMAin=RECIprocal TYPE=REAL END > DECLare NAME=SIGMA DOMAin=RECIprocal TYPE=REAL END > DECLare NAME=IOBS DOMAin=RECIprocal TYPE=REAL END > DECLare NAME=SIGI DOMAin=RECIprocal TYPE=REAL END > DECLare NAME=TEST DOMAin=RECIprocal TYPE=INTE END > INDE 3 0 0 FOBS= 100.142 SIGMA= 1.478 IOBS= 10028.400 > SIGI= 293.800 TEST= 0 > INDE 4 0 0 FOBS= 158.996 SIGMA= 2.329 IOBS= 25279.600 > SIGI= 735.200 TEST= 0 > INDE 5 0 0 FOBS= 492.449 SIGMA= 17.677 IOBS= > 0.242506E+06 > SIGI= 17098.000 TEST= 0 > INDE 7 0 0 FOBS= 246.492 SIGMA= 3.127 IOBS= 60758.400 > SIGI= 1531.800 TEST= 0 > INDE 8 0 0 FOBS= 32.790 SIGMA= 0.549 IOBS= 1075.200 > SIGI= 35.700 TEST= 1 > INDE 9 0 0 FOBS= 426.866 SIGMA= 8.886 IOBS= > 0.182215E+06 > SIGI= 7507.000 TEST= 0 > INDE 10 0 0 FOBS= 411.347 SIGMA= 8.597 IOBS= > 0.169206E+06 > SIGI= 6999.000 TEST= 0 > INDE 11 0 0 FOBS= 87.275 SIGMA= 1.346 IOBS= 7617.000 > SIGI= 233.200 TEST= 0 > > When I try to run phenix.refine --dry_run my_model.pdb > my_CNS_cv_file.cv > > I get the following error: > > Processing inputs. This may take a minute or two. > Sorry: Unknown file format: my_CNS_cv_file.cv > > > Any ideas? > > Thanks, > Scott > > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > Scott Classen, Ph.D. > SIBYLS Beamline 12.3.1 > http://bl1231.als.lbl.gov > Advanced Light Source > Lawrence Berkeley National Laboratory > 1 Cyclotron Rd > MS6R2100 > Berkeley, CA 94720 > C) 510.206.4418 > O) 510.495.2697 > Beamline) 510.495.2134 > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > > > > > _______________________________________________ > phenixbb mailing list > phenixbb(a)phenix-online.org > http://www.phenix-online.org/mailman/listinfo/phenixbb ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Scott Classen, Ph.D. SIBYLS Beamline 12.3.1 http://bl1231.als.lbl.gov Advanced Light Source Lawrence Berkeley National Laboratory 1 Cyclotron Rd MS6R2100 Berkeley, CA 94720 C) 510.206.4418 O) 510.495.2697 Beamline) 510.495.2134 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

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f_prime and f_double_prime in MIRAS/SIRAS
by Leo Sazanov 15 Jan '09

15 Jan '09

Hi, how can one enter f_prime and f_double_prime values for SIRAS/MIRAS experiments in phenix.autosol? Could not find any examples of that in manual, only for MAD. Just putting them in as f_prime=... and f_double_prime=... does not work, it then assumes MAD experiment. Thanks! -- Dr. Leonid A. Sazanov Research group leader Medical Research Council Dunn Human Nutrition Unit Wellcome Trust / MRC Building Hills Road Cambridge CB2 0XY WEB: www.mrc-dunn.cam.ac.uk Tel: +44-1223-252910 Fax: +44-1223-252915

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Jan 15th deadline - User proposal submission for Collaborative Crystallography at BCSB
by Banumathi Sankaran 14 Jan '09

14 Jan '09

Dear Users, /Deadline for March/April 2009 proposals will be Jan 15, 2009. / Through the Collaborative Crystallography Pilot Program (CC) at the Advanced Light Source, scientists can send protein crystals to Berkeley Center for Structural biology (BCSB) staff researchers for data collection and analysis. The CC Pilot Program can provide an number of benefits to researchers: * Obtain high quality data and analysis through collaborating with expert beamline researchers; * Rapid turn around on projects; * Reduced travel costs. Thumbnail Description: ====================== The Collaborative Crystallography program will be piloted on beamlines 5.0.1 and 5.0.2 for one year; if successful it will be implemented on a permanent basis. CC proposals will go through the regular ALS General User proposal review process for beamtime allocation. Proposals will be reviewed and ranked by the Proposal Study Panel, and beamtime will be allocated accordingly. BCSB staff will schedule the projects to fit into the available resources. Only non-proprietary projects will be accepted. As a condition of participation, BCSB staff researchers who participate in data collection and/or analysis must be appropriately acknowledged - typically being included as authors on publications and in PDB depositions. Please consult the website for additional information at: http://bcsb.als.lbl.gov/wiki/index.php/Collaborative_Crystallography ============= How To Apply: To submit a proposal, go to: http://www-als.lbl.gov/als/quickguide/independinvest.html Click on "protein crystallography" to begin proposal. For question 3 select "Collaborative PX 501/502." For question 9, please describe a specific research project with a clear end point. In order to request CC time for March/April 2009 allocation period, proposals must be submitted by January 15, 2009. The deadline for CC proposals for the time period May/June 2009 will be March 15, 2009. Regards, Banumathi Sankaran

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Fwd: Refinement using new Phenix causes electron density/model mismatch
by Miles Pufall 13 Jan '09

13 Jan '09

The bb bounced my email back because the enclosures were too big - let me know if you'd like them. Thanks - Miles Begin forwarded message: > From: Miles Pufall <mpufall(a)cmp.ucsf.edu> > Date: January 12, 2009 12:16:06 PM PST > To: phenixbb(a)phenix-online.org > Subject: Refinement using new Phenix causes electron density/model > mismatch > > Hi Guys - > > I am having a very puzzling problem using the new Phenix (1.4-3). I > have about 20 structures that I am preparing to deposit with an > accepted manuscript, and decided to do a final refine using the > phenix.refine_gui not only to see if I got better numbers, but to > use the integrated validation tools, which I love. Unfortunately, > often, but not always, when I refine the pdb against the > *_refine_data.mtz the statistics are a bit worse, and when I open > the resulting *.map_coeffs.mtz in Coot it appears to be shifted with > tons of negative electron density. Needless to say, this is making > my nervous, so I've tried a few things: > > 1) Tried refining the same .pdb and .mtz files in Refmac - I seem > to get the same shifting. > 2) Try using the old .def file left over from the final run (just > to make sure I didn't screw up some setting) - and I get the same > shifting. > 3) Try refining against the original .sca file - and I get the same > shifting. > 4) Try molecular replacement of the refined .pdb against the > original .sca file - and sometimes, but not always, get a shift. > > I am nervous and concerned - can you help me figure out what > happened? I am enclosing an example - > > refine_001.pdb = pdb I refined in new phenix > refine_001map_coeffs.mtz = mtz output from new phenix refinement > (lots of red) > oste44a_output.sca = original scale file from HKL2000 > MR.1_refine_data.mtz = data from which I am refining > sgk_ost_temp_H_refine_004.pdb > > Thanks - > > Miles > > Miles Pufall > Postdoctoral Scholar > Yamamoto Lab > UC San Francisco > Cellular and Molecular Pharmacology > Mail Stop 2280 > 600 16th Street, Genentech Hall S-574 > San Francisco, California 94158-2517 > (415)476-4480 > > Miles Pufall Postdoctoral Scholar Yamamoto Lab UC San Francisco Cellular and Molecular Pharmacology Mail Stop 2280 600 16th Street, Genentech Hall S-574 San Francisco, California 94158-2517 (415)476-4480

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Deadline for ALS PX beamtime this Thursday, Jan 15.
by Peter Zwart 13 Jan '09

13 Jan '09

Dear All, The deadline for general user proposals for PX beamtime at the ALS is coming up soon (Jan 15)! At the BCSB, we have 5 beamlines for which you can apply for beamtime. At the Berkeley Center for Structural Biology (BCSB) we have recently completed a number of upgrades: Sector 8: Recent improvements include: * A high-accuracy microdiffractometer on BL 8.2.1, allowing for centering and viewing of very small crystals * Robotic automounters which can increase the screening throughput at the beamlines, and allows for the implementation of remote data collection. * A new large format (315mm active surface area) CCD detector on BL 8.2.1, facilitating data collection on large unit cell crystals Sector 5: Beamlines (5.0.1 and 5.0.3) now generate 1.5x10^11 photons per second at 0.97 Angstrom. This wavelength is slightly above the Se K edge making them ideal for performing Se SAD experiments. Beamline 5.0.2 (the tunable beamline) generates a peak flux of 8x10^11 photons per second, and the energy range of 5.0.2 has been extended to 17 keV, enabling the routine use of shorter wavelengths and anomalously scattering elements such as bromine. Remote data collection for general users on sector 5 is currently being tested for a limited number of users. Please contact beamline staff for details. Please visit http://bcsb.lbl.gov/ for more details about the Center and its beamlines. If you'd like to apply for next round of beamtime (March-April) at the Advanced Light Source, please submit a General User proposal by Januari 15, 2009. To find out more, click on: http://www-als.lbl.gov/als/quickguide/independinvest.html We invite you to submit a proposal at: http://alsusweb.lbl.gov/4DCGI/WEB_GetForm/PXProposalEntry.shtml/Initialize If you have any questions or would like to request open beamtime, please e-mail BCSBBeamtime(a)lbl.gov. (Please note that executed user agreements must be received by LBNL prior to beamtime. Proprietary fees, if applicable, must be received by LBNL at least five working days prior to scheduled beamtime.) ----------------------------------------------------------------- P.H. Zwart Beamline Scientist Berkeley Center for Structural Biology Lawrence Berkeley National Laboratories 1 Cyclotron Road, Berkeley, CA-94703, USA Cell: 510 289 9246 BCSB: http://bcsb.als.lbl.gov PHENIX: http://www.phenix-online.org CCTBX: http://cctbx.sf.net -----------------------------------------------------------------

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Re: [phenixbb] TLS in phenix.refine_gui
by Pavel Afonine 11 Jan '09

11 Jan '09

Hi Miles, > Thanks for the info. I see where I can load a parameter file in the > gui (File => Open parameter file) but I don't think I have it with the > right extension (.eff or .param). I'll give it a whirl tomorrow. Oh good, I'm glad to hear that this exists! I'm not sure if it relies on the file extension (it wouldn't be right if it does). I think we should have this option (to load a parameters file) right next to the prompt for PDB, data and CIF files. Best, Pavel.

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Scratch last help request
by Miles Pufall 11 Jan '09

11 Jan '09

As it turns out there were some problems with my .pdb file - missing chain label somehow. Once I fixed it everything works - sorry for the trouble. Miles Miles Pufall Postdoctoral Scholar Yamamoto Lab UC San Francisco Cellular and Molecular Pharmacology Mail Stop 2280 600 16th Street, Genentech Hall S-574 San Francisco, California 94158-2517 (415)476-4480

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Error running refine_gui
by Miles Pufall 10 Jan '09

10 Jan '09

Hi Guys - I was running the phenix_gui ad had just started a refinement run with tls, adp, occupancy, individual sites, simulated annealing, update waters and add hydrogen when the run stop and this error popped up: RuntimeError : mean_weighted() argument is an empty array Traceback: Traceback (most recent call last): File "/usr/local/phenix-1.4-3/phenix/wxGUI2/Refine.py", line 259, in OnExcept raise event.data RuntimeError: mean_weighted() argument is an empty array CHeers - M Miles Pufall Postdoctoral Scholar Yamamoto Lab UC San Francisco Cellular and Molecular Pharmacology Mail Stop 2280 600 16th Street, Genentech Hall S-574 San Francisco, California 94158-2517 (415)476-4480

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Postdoc Crystallographer Position - Berkeley
by Paul Adams 10 Jan '09

10 Jan '09

Lawrence Berkeley Laboratory Postdoctoral Researcher Job ID: 22539 Division: Physical Biosciences Date Opened: 1/5/2009 Summary: A postdoctoral position is immediately available to study structure and function of macromolecular complexes and enzymes using X-ray crystallographic methods. This position is joint between the Center for Protein Folding Machinery (www.proteinfoldingcenter.org) and the Joint BioEnergy Institute (www.jbei.org). Robotic hardware for performing crystallization trials and imaging results are available. Crystals will be characterized and data collected using the beamline resources of the Berkeley Center for Structural Biology at the Advanced Light Source. The biological systems to be studied are: - Type-II chaperonins responsible for the refolding of unfolded proteins in archeal and mammalian cells. - Glycosyl transferases responsible for the synthesis of hemicellulose in plants. - Novel glycosyl hydrolases that are able to breakdown cellulosic material for biofuels production. Duties: Using robotic hardware to perform screens for crystallization conditions. Optimization of crystallization conditions. Biophysical characterization of protein samples using standard techniques, such as dynamic light scattering. Characterization of crystals using the Berkeley Center for Structural Biology beamlines at the Advanced Light Source. Collection and analysis of diffraction data, model building and structure refinement. Extensive email and verbal interaction with other researchers. Qualifications: Ph.D. or equivalent in a scientific discipline, preferably structural biology, biology, or chemistry. Demonstrated experience of scientific research using crystallographic methods. Experience with crystallization methods. Solid interpersonal skills and the ability to work in a team environment are critical. Ability to communicate with a broad range of researchers. Note that this is a one-year appointment with renewal based on performance and continued funding. Lawrence Berkeley National Laboratory is a world leader in science and engineering research, with 11 Nobel Prize recipients over the past 75 years, and 59 present members of the National Academy of Sciences. LBNL conducts unclassified research across a wide range of scientific disciplines and hosts four national user facilities. AA/EEO employer committed to the development of a safe and diverse workforce. Learn more at http://www.lbl.gov. To apply visit http://cjo.lbl.gov/ and search for the job number 22539 or visit: http://jobs.lbl.gov/LBNLCareers/details.asp?jid=22539&p=1 -- Paul Adams Deputy Division Director, Physical Biosciences Division, Lawrence Berkeley Lab Adjunct Professor, Department of Bioengineering, U.C. Berkeley Vice President for Technology, the Joint BioEnergy Institute Head, Berkeley Center for Structural Biology Building 64, Room 248 Tel: 1-510-486-4225, Fax: 1-510-486-5909 http://cci.lbl.gov/paul Lawrence Berkeley Laboratory 1 Cyclotron Road BLDG 64R0121 Berkeley, CA 94720, USA. Administrator: Kristine Sawyer [ KKSawyer(a)lbl.gov ][ 1-510-486-4151 ] --

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