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Problem with version 1.7.1-743 on OSX
by Miguel Ortiz Lombardía 06 Feb '12

06 Feb '12

Dear phenix developers, Last Friday (April 29) we upgraded phenix to its most recent version (1.7.1-743). Installation went smoothly on both Mac (10.6.7 64-bit) and Linux (Ubuntu 10.10 64-bit) machines. However, we observe that we cannot use phenix.refine (I don't know for the rest of the applications) from the GUI on the Macs. phenix.refine does work from the command line, though. So, whenever we try to add a pdb in the GUI, we get this error message: This application does not support the file type for /path/to/the/file.pdb (format: txt) If we try to open an mtz, it sometime works, but most often we get: PHENIX did not recognize the file type for /path/to/the/file.mtz! and on the terminal from where the GUI was started we can find: **SYMMETRY OPERATOR ERROR** Error in interpreting symop " X+2/3, Y+1/3, Z+1/3 " **SYMMETRY OPERATOR ERROR** Error in interpreting symop " -Y+2/3, X-Y+1/3, Z+1/3 " (and so on, so forth). Any clues ? Best regards, -- Miguel Architecture et Fonction des Macromolécules Biologiques (UMR6098) CNRS, Universités d'Aix-Marseille I & II Case 932, 163 Avenue de Luminy, 13288 Marseille cedex 9, France Tel: +33(0) 491 82 55 93 Fax: +33(0) 491 26 67 20 mailto:[email protected] http://www.afmb.univ-mrs.fr/Miguel-Ortiz-Lombardia -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean.

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Illegal instruction (core dumped)
by Hasan Demirci 05 Feb '12

05 Feb '12

Hi Folks, I just finished updating phenix-dev-944 to phenix-dev-975 version on Fedora Core 16 OS intel quad-core machine. When I run phenix from terminal "phenix.refine" I am receiving the following error message "Illegal instruction (core dumped)". This is the first time I saw this error. All the other programs run fine except phenix. I downloaded and installed it twice to see if it was an error of download but it still gives the same message. Is it an installation error or is it a bug in this version? Thanks. -- Hasan DeMirci

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MAD from many crystal
by Theresa H 04 Feb '12

04 Feb '12

Hi everyone. Can I do 3 wavelength MAD phasing with AutoSol GUI with data from multiple crystals? Is there a reference/guide that I can use? Thank you. Theresa

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structure comparison
by Christian Roth 03 Feb '12

03 Feb '12

Hi all, I tried the structure comparison in phenix validation and loaded seveeral structures and a sequence file. I started and than this strange error appears Did I specified something wrong? Best Regards Christian AssertionError : Traceback: File "/userdata-2/christian/phenix- dev-968/cctbx_project/libtbx/thread_utils.py", line 229, in run return_value = self._target(self._args, self._kwargs, self._c) File "/userdata-2/christian/phenix- dev-968/cctbx_project/libtbx/runtime_utils.py", line 72, in __call__ result = self.target() File "/userdata-2/christian/phenix- dev-968/phenix/phenix/automation/structure_comparison/__init__.py", line 1041, in __call__ analyses = run(args=list(self.args), log=sys.stdout) File "/userdata-2/christian/phenix- dev-968/phenix/phenix/automation/structure_comparison/__init__.py", line 1006, in run analyses = manager(params.structure_comparison, log=log) File "/userdata-2/christian/phenix- dev-968/phenix/phenix/automation/structure_comparison/__init__.py", line 196, in __init__ self.run() File "/userdata-2/christian/phenix- dev-968/phenix/phenix/automation/structure_comparison/__init__.py", line 250, in run self.process_alignment() File "/userdata-2/christian/phenix- dev-968/phenix/phenix/automation/structure_comparison/__init__.py", line 370, in process_alignment log=self.log) File "/userdata-2/christian/phenix-dev-968/cctbx_project/mmtbx/msa.py", line 262, in align_pdb_hierarchies assert (reference_hierarchy is None)

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Re: [phenixbb] [ccp4bb] Lysozyme/Xenon derivatives & Phenix.
by Randy Read 03 Feb '12

03 Feb '12

Hi, I'm cross-posting this to the Phenix-BB, because you did this calculation in Phenix, but since the site completion for SAD phasing would be done with Phaser, the answer is relevant to both packages. Basically, I think Jim Pflugrath's suggestion is correct. Comparing your Xe coordinates to S and Cl coordinates from one of our test SAD phasing datasets, the majority of your extra sites are in the positions of either intrinsic S anomalous scatterers or bound halides. The Phaser completion step found them, even though you only asked for 2 sites initially, because it continues adding new sites as long as there are significant peaks in the SAD LLG maps. The refined occupancies make sense, assuming you were collecting your data around 1A wavelength. At that wavelength f" is about 4-5e for Xe and about 0.25-0.3 for S or Cl, and multiplying (say) 4.5e by occupancies of 0.03-0.08 gives effective f" values of 0.14-0.36e. Of course, Phaser isn't just trying to fit the imaginary part of the scattering, so the occupancies could end up slightly higher because it's trying to account for atoms with 16-17 electrons using partially-occupied atoms with 54 electrons. Knowing that, once Phaser has found the Xe atoms, it will then find the weak anomalous scattering from S and Cl, you could tell Phaser to look in addition for S atoms. (At around 1A wavelength, there's not enough difference between S and Cl, in either their real or anomalous scattering, to matter, so you don't need to look for Cl in addition.) Phaser will reassign atom types based on refined occupancy, so it would likely get most of these right, which would very slightly improve your phasing model (because you would then have the right ratio of real to imaginary scattering). Another advantage to looking for both atom types is that, when you mix atoms with different ratios of real and imaginary scattering, Friedel's law is broken even for the substructure structure factors, which has two consequences. First, the likelihood score will probably be significantly better for the correct enantiomorph than the incorrect one; second, you're likely to end up with a slightly more complete substructure when working with the correct enantiomorph. Note that AutoSol also chose the correct enantiomorph after phasing, by looking at map quality indicators for the two hands. Regards, Randy Read On 2 Feb 2012, at 16:43, Brennan Bonnet wrote: > Hi all, > > I have a strange result using Phenix's AutoSol to look for xenon sites in lysozyme. > > For a few months now I have been trying to produce xenon derivatives of lysozyme using pressures in the range of 50-350psi and time ranges between 5-60min trying to find the "sweet spot" so that this technique can be applied to other proteins. > > For each dataset, I AutoSol using phenix and have it look for 2, 3, and 4 xenon sites. I haven't had much success though and typical values when asked to look for 2 sites have been Rwork/Rfree = 0.5585/0.5892, CC=0.14, Bayes-CC=6.5 and with xenon sites: > > (a, b, c, alpha, beta, gamma, space group) > CRYST1 78.870 78.870 36.940 90.00 90.00 90.00 P 41 21 2 > > (columns after numbering are a, b, c, occ, B factor) > HETATM 1 XE XE Z 1 48.601 67.475 1.088 0.06 6.58 XE > HETATM 2 XE XE Z 2 54.986 76.636 2.746 0.11 7.49 XE > > which, to me, says that there is no binding (or at least nothing obvious). > > I finally got a good result though with 350psi and 5 minutes pressurization. After AutoSol, FOM=0.436, Bayes-CC=33.57, Model CC=0.83, Rwork/Rfree=0.2843/0.3023, 117/125 residues build and placed. And even though I told it to only look for 2 sites, Phenix went ahead and found 22 sites: > > (a, b, c, alpha, beta, gamma, space group) > CRYST1 79.130 79.130 36.920 90.00 90.00 90.00 P 43 21 2 > > (colums after numbering are a, b, c, occ, B factor) > HETATM 1 XE XE Z 1 -36.117 -56.764 -1.825 0.18 9.43 XE > HETATM 2 XE XE Z 2 -54.805 -54.805 0.000 0.14 6.44 XE > HETATM 3 XE XE Z 3 -8.337 -31.695 -16.766 0.08 8.26 XE > HETATM 4 XE XE Z 4 -5.702 -64.959 -35.134 0.05 5.21 XE > HETATM 5 XE XE Z 5 -9.535 -22.397 -31.839 0.06 14.33 XE > HETATM 6 XE XE Z 6 -7.319 -66.343 -35.123 0.05 6.02 XE > HETATM 7 XE XE Z 7 -8.580 -21.153 -30.274 0.05 7.43 XE > HETATM 8 XE XE Z 8 -1.494 -29.583 -2.339 0.06 7.36 XE > HETATM 9 XE XE Z 9 -0.518 -16.483 -16.776 0.05 6.56 XE > HETATM 10 XE XE Z 10 -0.464 -29.847 -4.386 0.06 6.04 XE > HETATM 11 XE XE Z 11 -1.222 -16.234 -18.952 0.04 6.51 XE > HETATM 12 XE XE Z 12 -6.001 -20.380 -4.532 0.05 7.22 XE > HETATM 13 XE XE Z 13 -5.169 -27.522 -10.128 0.05 3.54 XE > HETATM 14 XE XE Z 14 -11.931 -67.039 -4.699 0.05 7.96 XE > HETATM 15 XE XE Z 15 -6.538 -10.408 -3.761 0.04 10.22 XE > HETATM 16 XE XE Z 16 -0.458 -23.897 -31.221 0.05 6.85 XE > HETATM 17 XE XE Z 17 -3.308 -65.181 -8.754 0.03 8.08 XE > HETATM 18 XE XE Z 18 -11.080 -29.129 -2.144 0.04 5.61 XE > HETATM 19 XE XE Z 19 -5.720 -73.029 -2.035 0.04 11.24 XE > HETATM 20 XE XE Z 20 10.236 60.097 33.822 0.03 5.38 XE > HETATM 21 XE XE Z 21 5.980 68.581 3.532 0.03 7.49 XE > HETATM 22 XE XE Z 22 11.107 13.277 27.334 0.03 7.10 XE > > I'm pretty sure there aren't 22 sites for xenon to bind in lysozyme but it looks to me like the top 2 (maybe top 3) are actual sites which is great. > The strange part is that when I use the same data and have Phenix look for 3 or 4 sites it then only finds 3 or 4 very low occupancy sites and the CC's/R's are again all very poor. > Has anyone had this problem or does anyone know what's going on? This is the first success that I'm having with xenon derivatization and it seems to me that if Phenix can find 22 sites when asked to find 2 it should have no problem when asked to find 3 or 4. > > Thanks in advance, > ~Brennan~ ------ Randy J. Read Department of Haematology, University of Cambridge Cambridge Institute for Medical Research Tel: + 44 1223 336500 Wellcome Trust/MRC Building Fax: + 44 1223 336827 Hills Road E-mail: rjr27(a)cam.ac.uk Cambridge CB2 0XY, U.K. www-structmed.cimr.cam.ac.uk

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Re: [phenixbb] Lysozyme/Xenon derivatives & Phenix.
by Terwilliger, Thomas C 02 Feb '12

02 Feb '12

Hi Brennan, The number of sites that you ask for affects the HYSS heavy-atom search procedure, but not too much else. Once some sites are found by HYSS, then autosol uses phaser to identify additional sites (that's why you got 22 sites, not 2). I am a little surprised that changing the number of sites from 2 to 4 makes the difference between finding correct sites and not finding them at all, but it does seem possible. For your experiment, one thing you could do: once you figure out where the "standard" Xe sites are, just feed them in to autosol with a sites_file=xxx.pdb for all your datasets. Then they are all starting out with pretty much the same information. All the best, Tom T ________________________________________ From: CCP4 bulletin board [CCP4BB(a)JISCMAIL.AC.UK] on behalf of Brennan Bonnet [Brennan.Bonnet(a)LIGHTSOURCE.CA] Sent: Thursday, February 02, 2012 9:43 AM To: CCP4BB(a)JISCMAIL.AC.UK Subject: [ccp4bb] Lysozyme/Xenon derivatives & Phenix. Hi all, I have a strange result using Phenix's AutoSol to look for xenon sites in lysozyme. For a few months now I have been trying to produce xenon derivatives of lysozyme using pressures in the range of 50-350psi and time ranges between 5-60min trying to find the "sweet spot" so that this technique can be applied to other proteins. For each dataset, I AutoSol using phenix and have it look for 2, 3, and 4 xenon sites. I haven't had much success though and typical values when asked to look for 2 sites have been Rwork/Rfree = 0.5585/0.5892, CC=0.14, Bayes-CC=6.5 and with xenon sites: (a, b, c, alpha, beta, gamma, space group) CRYST1 78.870 78.870 36.940 90.00 90.00 90.00 P 41 21 2 (columns after numbering are a, b, c, occ, B factor) HETATM 1 XE XE Z 1 48.601 67.475 1.088 0.06 6.58 XE HETATM 2 XE XE Z 2 54.986 76.636 2.746 0.11 7.49 XE which, to me, says that there is no binding (or at least nothing obvious). I finally got a good result though with 350psi and 5 minutes pressurization. After AutoSol, FOM=0.436, Bayes-CC=33.57, Model CC=0.83, Rwork/Rfree=0.2843/0.3023, 117/125 residues build and placed. And even though I told it to only look for 2 sites, Phenix went ahead and found 22 sites: (a, b, c, alpha, beta, gamma, space group) CRYST1 79.130 79.130 36.920 90.00 90.00 90.00 P 43 21 2 (colums after numbering are a, b, c, occ, B factor) HETATM 1 XE XE Z 1 -36.117 -56.764 -1.825 0.18 9.43 XE HETATM 2 XE XE Z 2 -54.805 -54.805 0.000 0.14 6.44 XE HETATM 3 XE XE Z 3 -8.337 -31.695 -16.766 0.08 8.26 XE HETATM 4 XE XE Z 4 -5.702 -64.959 -35.134 0.05 5.21 XE HETATM 5 XE XE Z 5 -9.535 -22.397 -31.839 0.06 14.33 XE HETATM 6 XE XE Z 6 -7.319 -66.343 -35.123 0.05 6.02 XE HETATM 7 XE XE Z 7 -8.580 -21.153 -30.274 0.05 7.43 XE HETATM 8 XE XE Z 8 -1.494 -29.583 -2.339 0.06 7.36 XE HETATM 9 XE XE Z 9 -0.518 -16.483 -16.776 0.05 6.56 XE HETATM 10 XE XE Z 10 -0.464 -29.847 -4.386 0.06 6.04 XE HETATM 11 XE XE Z 11 -1.222 -16.234 -18.952 0.04 6.51 XE HETATM 12 XE XE Z 12 -6.001 -20.380 -4.532 0.05 7.22 XE HETATM 13 XE XE Z 13 -5.169 -27.522 -10.128 0.05 3.54 XE HETATM 14 XE XE Z 14 -11.931 -67.039 -4.699 0.05 7.96 XE HETATM 15 XE XE Z 15 -6.538 -10.408 -3.761 0.04 10.22 XE HETATM 16 XE XE Z 16 -0.458 -23.897 -31.221 0.05 6.85 XE HETATM 17 XE XE Z 17 -3.308 -65.181 -8.754 0.03 8.08 XE HETATM 18 XE XE Z 18 -11.080 -29.129 -2.144 0.04 5.61 XE HETATM 19 XE XE Z 19 -5.720 -73.029 -2.035 0.04 11.24 XE HETATM 20 XE XE Z 20 10.236 60.097 33.822 0.03 5.38 XE HETATM 21 XE XE Z 21 5.980 68.581 3.532 0.03 7.49 XE HETATM 22 XE XE Z 22 11.107 13.277 27.334 0.03 7.10 XE I'm pretty sure there aren't 22 sites for xenon to bind in lysozyme but it looks to me like the top 2 (maybe top 3) are actual sites which is great. The strange part is that when I use the same data and have Phenix look for 3 or 4 sites it then only finds 3 or 4 very low occupancy sites and the CC's/R's are again all very poor. Has anyone had this problem or does anyone know what's going on? This is the first success that I'm having with xenon derivatization and it seems to me that if Phenix can find 22 sites when asked to find 2 it should have no problem when asked to find 3 or 4. Thanks in advance, ~Brennan~

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Picking Rfree in thin resolution shells using command line
by Simon Kolstoe 31 Jan '12

31 Jan '12

Dear phenixbb, I see from a quick google that it is possible to pick my Rfree's using thin resolution shells (coz I've got 20 fold NCS), however as I am someone who tries to avoid the GUI where at all possible, could someone let me know what the command line way of doing this is? Thanks, Simon --------------------------------------------------------------- Dr Simon Kolstoe Laboratory for Protein Crystallography Wolfson Drug Discovery Unit University College London Rowland Hill Street, London NW3 2PF Tel: 020 7433 2765 http://www.ucl.ac.uk/~rmhasek ---------------------------------------------------------------

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labelit.index python error
by Christian Roth 31 Jan '12

31 Jan '12

Hi, I had a few images, some of them are very bad. So itried to index 1 of the pictures, and indexing went very well, but then a strange error appeared which I cannot relate to anything. What might be the problem here? Best Regards Christian labelit.index_dev-968 /hosts/vulcan1/mar345/moschuetz/064c2_4/064c2_4_001.mar2300 Beam center is not immediately clear; rigorously retesting 2 solutions Beam x 172.5 y 172.9, initial score 405; refined rmsd: 0.1445 <Z>=20.4 Beam x 171.8 y 175.6, initial score 335; refined rmsd: 0.2160 <Z>=14.9 LABELIT Indexing results: Beam center x 172.58mm, y 172.91mm, distance 209.93mm ; 80% mosaicity=0.25 deg. Solution Metric fit rmsd #spots crystal_system unit_cell volume :) 2 0.2528 dg 0.105 190 monoclinic mC 248.48 71.93 154.76 90.00 112.70 90.00 2551913 :) 1 0.0000 dg 0.076 203 triclinic aP 71.93 129.30 154.76 111.69 90.25 106.07 1275944 MOSFLM Integration results: Solution SpaceGroup Beam x y distance Resolution Mosaicity RMS :) 2 C2 172.89 172.41 209.92 2.54 0.250000 0.109 1 P1 172.88 172.36 209.85 2.37 0.250000 0.094 show_stack(1): /userdata-2/christian/phenix- dev-968/labelit/command_line/screen.py(84) top_level_indexing show_stack(2): /userdata-2/christian/phenix-dev-968/build/intel- linux-2.6/../../labelit/command_line/index.py(5) <module> libc backtrace (28 frames, most recent call last): /userdata-2/christian/phenix-dev-968/build/intel-linux-2.6/base/bin/python [0x8058241] /lib/tls/i686/cmov/libc.so.6(__libc_start_main+0xe6) [0x4009fb56] /userdata-2/christian/phenix-dev-968/build/intel- linux-2.6/base/bin/python(main+0x17) [0x80582df] /userdata-2/christian/phenix-dev-968/build/intel- linux-2.6/base/bin/python(Py_Main+0xaba) [0x8058f2a] /userdata-2/christian/phenix-dev-968/build/intel- linux-2.6/base/bin/python(PyRun_SimpleFileExFlags+0xb5) [0x80f61fd] /userdata-2/christian/phenix-dev-968/build/intel- linux-2.6/base/bin/python(PyRun_FileExFlags+0xdc) [0x80f52cc] /userdata-2/christian/phenix-dev-968/build/intel- linux-2.6/base/bin/python(PyEval_EvalCode+0x22) [0x80d659e] /userdata-2/christian/phenix-dev-968/build/intel- linux-2.6/base/bin/python(PyEval_EvalCodeEx+0x603) [0x80d63f3] /userdata-2/christian/phenix-dev-968/build/intel- linux-2.6/base/bin/python(PyEval_EvalFrameEx+0x622e) [0x80d5ad6] /userdata-2/christian/phenix-dev-968/build/intel- linux-2.6/base/bin/python(PyEval_EvalFrameEx+0x3dc7) [0x80d366f] /userdata-2/christian/phenix-dev-968/build/intel- linux-2.6/base/bin/python(PyObject_Call+0x46) [0x806162a] /userdata-2/christian/phenix-dev-968/build/intel-linux-2.6/base/bin/python [0x8147760] /userdata-2/christian/phenix-dev-968/build/intel- linux-2.6/base/bin/python(PyEval_EvalCodeEx+0x4ba) [0x80d62aa] /userdata-2/christian/phenix-dev-968/build/intel-linux-2.6/base/bin/python [0x8145ea2] /userdata-2/christian/phenix-dev-968/build/intel-linux-2.6/base/bin/python [0x8064f09] /userdata-2/christian/phenix-dev-968/build/intel-linux-2.6/base/bin/python [0x8089ab0] /userdata-2/christian/phenix-dev-968/build/intel-linux-2.6/base/bin/python [0x8064f09] /userdata-2/christian/phenix-dev-968/build/intel-linux-2.6/base/bin/python [0x8089ab0] /userdata-2/christian/phenix-dev-968/build/intel-linux-2.6/base/bin/python [0x807b94a] /userdata-2/christian/phenix-dev-968/build/intel-linux-2.6/base/bin/python [0x80a3710] /userdata-2/christian/phenix-dev-968/build/intel-linux-2.6/base/bin/python [0x8089ab0] /userdata-2/christian/phenix-dev-968/build/intel-linux-2.6/base/bin/python [0x80a3677] /userdata-2/christian/phenix-dev-968/build/intel- linux-2.6/lib/libboost_python.so [0x4036b67b] /userdata-2/christian/phenix-dev-968/build/intel- linux-2.6/lib/cbflib_ext.so(boost::python::objects::value_holder<iotbx::detectors::Mar345Adaptor>::~value_holder()+0x4a) [0x42a13f22] /lib/tls/i686/cmov/libc.so.6(fclose+0x1a0) [0x400e4640] /lib/tls/i686/cmov/libc.so.6(fclose+0x41) [0x4018f241] [0x4001d400] /userdata-2/christian/phenix-dev-968/build/intel- linux-2.6/lib/boost_python_meta_ext.so(boost_adaptbx_segmentation_fault_backtrace+0x1f) [0x4032231f] Segmentation fault (Python and libc call stacks above) This crash may be due to a problem in any imported Python module, including modules which are not part of the cctbx project. To disable the traps leading to this message, define these environment variables (e.g. assign the value 1): BOOST_ADAPTBX_FPE_DEFAULT BOOST_ADAPTBX_SIGNALS_DEFAULT This will NOT solve the problem, just mask it, but may allow you to proceed in case it is not critical. -- Christian Roth Institut für Bioanalytische Chemie Biotechnologisch-Biomedizinisches Zentrum Fakultät für Chemie und Mineralogie Universität Leipzig Deutscher Platz 5 04103 Leipzig Telefon: +49 (0)341 97 31316 Fax: +49 (0)341 97 31319

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There are still seats available for RapiData 2012, a course on Data Collection and Structure Solving at the NSLS.
by Robert Sweet 30 Jan '12

30 Jan '12

We are extending the deadline because seats are still available for RapiData 2012, the fourteenth offering of our popular course: Rapid Data Collection and Structure Solving at the NSLS: A Practical Course in Macromolecular X-Ray Diffraction Measurement The course will be held 22-27 April 2012: http://www.bnl.gov/rapidata/. Students could be at any level from advanced undergraduate to full professor. The course should accommodate 48 students total. We encourage all students to bring their own specimens for data collection, and to bring old data for the data-reduction and structure-solving tutorials. Please read the Course Announcement at http://www.bnl.gov/RapiData/. You'll see that many experts in the field will be available for lectures and tutorials. You'll find the application materials on the Course Application tab at this site. For the tenth time we will hold a short lecture course on the fundamentals of crystallography for roughly five hours on Sunday 22 April. The body of the RapiData course really requires that students have a healthy knowledge of crystallography. For potential students who have some experience but are shaky about fundamentals, this course will help. There will be a small additional fee for the fundamentals course, to pay for Saturday night accomodations and food on Sunday morning and noon. Latin American Scientists: Several scholarships are available, from the International Union of Crystallography, to pay partial travel and subsistence costs for Latin-American students and junior faculty (under 40 yrs). Please apply for the course, and then contact R. Sweet (sweet(a)bnl.gov) if you are interested in applying for a scholarship. In accordance with the standards of the International Union of Crystallography, we observe the basic policy of non-discrimination, affirming the right and freedom of scientists to associate in international scientific activity without regard to such factors as citizenship, religion, creed, political stance, ethnic origin, race, colour, language, age, or gender, in accordance with the Statutes of the International Council for Science. At this course no barriers will exist beyond the application procedure that would prevent the participation of bona fide scientists. Please apply or send your students to our course, Bob Sweet, Sonya Kiss, and Alex Soares Course Announcement at http://www.bnl.gov/RapiData/ ========================================================================= Robert M. Sweet E-Dress: sweet(a)bnl.gov Group Leader, PXRR: Macromolecular ^ (that's L Crystallography Research Resource at NSLS not 1) http://px.nsls.bnl.gov/ Biology Dept Brookhaven Nat'l Lab. Phones: Upton, NY 11973 631 344 3401 (Office) U.S.A. 631 344 2741 (Facsimile) =========================================================================

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Rosetta-MR - How long does it take?
by Tri Ngo 27 Jan '12

27 Jan '12

Hi Phenix users, I tried to utilize the Rosetta-MR to solve an Esterase structure (389 residues, 2 molecules/asu) which has 22% sequence identity to the know structure. I used HHPred to prepare the alignment input and Robetta fragment server to generate the fragment files. I also performed a quick test of mr-rosetta by running the command phenix_regression.wizards.test_command_line_rosetta_quick_tests. I think there is no error on my input files or the system. However, the program never finished. It still shows me the "Placing Model..." status. It's running around 48 hours and still show the same log file (at "Running group of place_model" step). I am not sure if it's normal to wait days or weeks to get the work done when running Rosetta-MR? Thank you for your helpful input. Best wishes, Tri -- * TriNgo * Structural Biology Lab School of Medicine - Sungkyunkwan University Phone: 031-299-6150 Cell: 010-7774-8210

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