- phenixbb - phenix-online.org

Pb LocalResolutionMap calculation
by CUNIASSE Philippe 29 Oct '23

29 Oct '23

Dear all, i try to calculate local resolution maps with phenix since a couple of days. It turns out that the calculation seems very slow and i suspect that there is a problem because i even cannot stop the calculation with the abort button in the gui. In my last run (still running), i use 2 half-maps and the program can read them correctly, start the calculation by returning that 42875 boxes are considered. I run it on my MacBook pro (M1 running OSX 13.4 with 32Gb RAM) on 4 cpu. The calculation actually runs on 4 CPUs. However, with this calculation (and also a smaller map with about 17000 boxes on 1CPU), the calculations run more than 24 hours without finishing. I wonder if there coud be a problem and if no, what could be the duration of such calculation. Thanks in advance for your help. Best regards. Philippe Cuniasse. ----------------------------------------------- Philippe Cuniasse, PhD/HDR. Institute for Integrative Biology of the Cell (I2BC) UMR 9198 CNRS-CEA-Univ Paris Sud Bat 144 CE-Saclay 91191 Gif-sur-Yvette Cedex, France Tel: (33) 1 69 08 56 35 Fax: (33) 1 69 08 47 12 Email: philippe.cuniasse(a)cea.fr<mailto:[email protected]> Web: http://biodev.cea.fr/rasmot3d/ Web: https://www.i2bc.paris-saclay.fr [signature_2661676233] -----------------------------------------------

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an installation issue
by Dmitry Semchonok 27 Oct '23

27 Oct '23

Dear colleagues, Installing phenix of WSL I received an error - david@DESKTOP-NMD1JP9:~$ phenix [1] 402 david@DESKTOP-NMD1JP9:~$ Error in sys.excepthook: Traceback (most recent call last): File "/usr/local/phenix-1.21rc1-5130/modules/phenix/wxGUI2/App.py", line 961, in _excepthook Error.show_exception_dialog(type, value, traceback) File "/usr/local/phenix-1.21rc1-5130/modules/phenix/wxGUI2/Error.py", line 76, in show_exception_dialog if (app.bug_timer.IsRunning() is False): AttributeError: 'PhenixApp' object has no attribute 'bug_timer' Original exception was: Traceback (most recent call last): File "/usr/local/phenix-1.21rc1-5130/build/../modules/phenix/wxGUI2/command_line/main.py", line 34, in <module> run(sys.argv[1:]) File "/usr/local/phenix-1.21rc1-5130/build/../modules/phenix/wxGUI2/command_line/main.py", line 28, in run wxapp = App.PhenixApp(args) File "/usr/local/phenix-1.21rc1-5130/modules/phenix/wxGUI2/App.py", line 84, in __init__ wx.App.__init__(self, 0) File "/usr/local/phenix-1.21rc1-5130/conda_base/lib/python2.7/site-packages/wx-3.0-gtk2/wx/_core.py", line 8628, in __init__ self._BootstrapApp() File "/usr/local/phenix-1.21rc1-5130/conda_base/lib/python2.7/site-packages/wx-3.0-gtk2/wx/_core.py", line 8196, in _BootstrapApp return _core_.PyApp__BootstrapApp(*args, **kwargs) File "/usr/local/phenix-1.21rc1-5130/modules/phenix/wxGUI2/App.py", line 118, in OnInit show_splash_screen(timeout=2000) File "/usr/local/phenix-1.21rc1-5130/modules/phenix/wxGUI2/App.py", line 1015, in show_splash_screen dlg,-1,citations.format_citation(citations.citations_db.get("phenix"))) File "/usr/local/phenix-1.21rc1-5130/conda_base/lib/python2.7/site-packages/wx-3.0-gtk2/wx/_controls.py", line 997, in __init__ _controls_.StaticText_swiginit(self,_controls_.new_StaticText(*args, **kwargs)) UnicodeDecodeError: 'ascii' codec can't decode byte 0xc3 in position 40: ordinal not in range(128) 1. it is a new Desktop and WSL; 2. Additionally, I installed python 3. I run sudo locale-gen "en_GB.UTF-8" (but maybe there is a command to check if it works properly) 4. on my laptop WSL phenix works nicely Any advice? Many thanks. Sincerely, Dmitry

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Apply NFC operators to helical structure
by Dmitry Semchonok 22 Oct '23

22 Oct '23

Dear colleagues, Please prompt me on correctly applying the symmetry parameters to the helical cryo-em map. What I did: 1. Found symmetry with Map symmetry. The process finished successfully. 2. Applied the NFC operators. But the outcome has only two units (C2 symmetry). When I put more units in the program setting, nothing happens after the run; moreover, the output is not generated. Could you please advise how to fill the helical cryo-EM structure with units? Many thanks for considering my request. Sincerely, Dmitry

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convergence in Phenix real space refinement
by Robert Oeffner 20 Oct '23

20 Oct '23

Hi, I'm curious to know when convergence has been obtained in phenix_real_space_refine. I see the number "moved from start" in the log file and assume that once it doesn't change much after several macro cycles then convergence has been obtained when refining a structure. True? What is that value based on, the RMSD between the initial structure and the final structure? I didn't find this documented in the 2018 publication of the program. Many thanks, Rob

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Renumbering while retaining refinement info
by Patrick Loll 15 Oct '23

15 Oct '23

Hello all, I've finished refining a handful of related structures, but now I need to renumber the residues to reflect the fact that I’m working with a truncated construct (like a dope I didn’t do this at the outset). However, when I run PDB Tools, it does not write the refinement information into the output CIF. Is there a way to get around this, other than re-running the final cycle of refinement with the renumbered coordinates (or entering the refinement info by hand? This would be easy in the PDB format, but not so much in mmCIF). Cheers, Pat __________________________________ Patrick J. Loll, PhD (he, him, his) Professor of Biochemistry & Molecular Biology Drexel University College of Medicine Room 10-102 New College Building 245 N. 15th St. Philadelphia, PA 19102-1192 USA (267) 359-2653 pjl28(a)drexel.edu

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reflection file editor - only 1 dataset#
by vincent Chaptal 11 Oct '23

11 Oct '23

Hi, I have a reflection file generated by phenix.refine, which contains HKL, I, Rfree, SIGI, Fs..., Fmodel... and map coeffs. All these arrays are placed in several dataset#. I would like to place them all in a single Dataset#. Is it possible to do that using the reflection file editor? I've tried to modify the output with "edit arrays" but I can't figure out how to do that? Thank you. Best Vincent -- Vincent Chaptal, PhD Director of GdR APPICOM Drug Resistance and Membrane Proteins Lab MMSB -UMR5086 7 passage du Vercors 69007 LYON FRANCE +33 4 37 65 29 01 http://www.appicom.cnrs.fr http://mmsb.cnrs.fr/en/

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Last week to apply for tenure track Data-driven life sciences fellowships
by Nicholas Pearce 10 Oct '23

10 Oct '23

Hi all, If you're interested in starting your own research group in data-driven life sciences, it's currently the last week for applications for positions available all over Sweden in multiple disciplines (including structural biology!). Each recruitment package has a budget of 17 MSEK to cover salary for 5 years as DDLS Fellow, two PhD positions and two postdoc positions, as well as running costs. Most of the Fellow positions are tenure-track, and the respective hosting universities/organizations take long-term responsibility of tenured group leaders. More information here: https://www.scilifelab.se/data-driven/fellows/ Feel free to email if you have any questions! Thanks, Nick ——— Nicholas Pearce Assistant Professor in Bioinformatics SciLifeLab | Data-Driven Life Sciences (DDLS) Fellow Linköping University Sweden

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Phenix installation on macOS 14 Sonoma
by Kizziah, James 05 Oct '23

05 Oct '23

Hi all, I am having trouble getting Phenix to open on a new mac. I downloaded the latest official release of the point-and-click installer, ran xattr -c on it, and installed without issue. Initially, I can create the first project directory (or recreate it if I remove the .phenix directory), but then I get a notice that another instance of Phenix is running with the associated PID. If I continue anyway, python quits unexpectedly, and if Phenix is opened in the command line, this reply is given: “python[9678:116756] It's not legal to call -layoutSubtreeIfNeeded on a view which is already being laid out. If you are implementing the view's -layout method, you can call -[super layout] instead. Break on void _NSDetectedLayoutRecursion(void) to debug. This will be logged only once. This may break in the future. [3] segmentation fault phenix” However, the PID for this supposed other instance doesn’t exist. This occurs every time Phenix is run from Applications or in the command line, even after restarting the laptop (without resuming programs) or deleting and reinstalling Phenix. Any ideas how to solve this problem? Thanks, James

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Recommendations for refining a large model against many focused maps
by Vorländer,Matthias Kopano 02 Oct '23

02 Oct '23

Hi everyone, Apologies if this has been asked before, but I would like to know what are the recommended procedures to refine a model against many (>10) cryo-EM maps from local refinement? Some of the maps have substantial overlap between them, and I manually annotated which part of the model is best resolved in which map. Very grateful for any suggestions, Best wishes, Matthias

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exploding refinement
by Daniel Larsson 27 Sep '23

27 Sep '23

Hi developers, I'm having difficulty minimizing ribosome structures using real_space_refine. The structures are mostly fine (I think) and there are no sever close-contacts. But it seems to happen in particular with waters and/or hydrogens present. See below for an example error message. Searching the mailing list archive, I found an old thread on the same topic where Pavel explained that this can happen when the weights are set improperly. https://phenix-online.org/pipermail/phenixbb/2017-November/023588.html I suspect my problems are related to the ad hoc method of setting weights does not work well for a large structure with 150,000+ atoms. When I check the log file, the weight estimation looks like this: XYZ refinement ************** Weight determination summary: number of chunks: 2038 random chunks: chunk 1215 optimal weight: 50.0000 chunk 784 optimal weight: 5.9990 chunk 1173 optimal weight: 50.0000 chunk 591 optimal weight: 30.0000 chunk 385 optimal weight: 50.0000 chunk 380 optimal weight: 2.9990 chunk 1248 optimal weight: 50.0000 chunk 1338 optimal weight: 50.0000 chunk 971 optimal weight: 50.0000 chunk 183 optimal weight: 50.0000 chunk 1543 optimal weight: 50.0000 overall best weight: 27.7996 So there seems to be a large discrepancy for the optimal weight for different chunks. Out of a 10-macro cycle run (crashed on the last cycle), the overall best weight varied between 3.7 and 34, which I suspect contributes to the unstable minimization procedure. overall best weight: 33.9998 overall best weight: 20.5996 overall best weight: 5.0186 overall best weight: 4.6388 overall best weight: 3.7586 overall best weight: 34.1998 overall best weight: 27.7996 overall best weight: 18.1996 overall best weight: 9.1992 Do you think a constant weight could be a solution to this problem? Is it possible to set it manually? Which of the weights are set using the heuristic method? Are there different weights for e.g. bonded restraints and "extra" metal bond restraints? There are some references to weights in the .eff file and nonbonded_weight seems to be an interesting option with a default value of 100. Regards, Daniel Example run that explodes: phenix.real_space_refine resolution=2 run=minimization_global nproc=4 output.prefix=phe output.suffix=_min ignore_symmetry_conflicts=True macro_cycles=10 ligands.cif elbow.edits coot-42.pdb map.mrc Traceback (most recent call last): File "/Applications/phenix-1.20.1-4487/build/../modules/phenix/phenix/command_line/real_space_refine.py", line 8, in <module> run_program(real_space_refine.Program) File "/Applications/phenix-1.20.1-4487/modules/cctbx_project/iotbx/cli_parser.py", line 79, in run_program task.run() File "/Applications/phenix-1.20.1-4487/modules/phenix/phenix/programs/real_space_refine.py", line 207, in run log = self.logger) File "/Applications/phenix-1.20.1-4487/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 297, in __init__ self.caller(self.refine_xyz) File "/Applications/phenix-1.20.1-4487/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 312, in caller func() File "/Applications/phenix-1.20.1-4487/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 653, in refine_xyz self.minimization_no_ncs() File "/Applications/phenix-1.20.1-4487/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 716, in minimization_no_ncs log = self.log) File "/Applications/phenix-1.20.1-4487/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 51, in __init__ gradients_method = gradients_method) File "/Applications/phenix-1.20.1-4487/modules/cctbx_project/mmtbx/refinement/real_space/weight.py", line 87, in __init__ rms_angles_limit = rms_angles_limit) File "/Applications/phenix-1.20.1-4487/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 368, in refine rms_angles_limit = rms_angles_limit) File "/Applications/phenix-1.20.1-4487/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 235, in __init__ weight = weight) File "/Applications/phenix-1.20.1-4487/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 112, in refine states_collector = self.states_accumulator) File "/Applications/phenix-1.20.1-4487/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 174, in __init__ exception_handling_params=lbfgs_exception_handling_params) File "/Applications/phenix-1.20.1-4487/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 278, in run line_search) File "/Applications/phenix-1.20.1-4487/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 131, in run_c_plus_plus f, g = target_evaluator.compute_functional_and_gradients() File "/Applications/phenix-1.20.1-4487/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 245, in compute_functional_and_gradients compute_gradients=True) File "/Applications/phenix-1.20.1-4487/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1479, in energies_sites flags=flags, sites_cart=sites_cart, site_labels=site_labels) File "/Applications/phenix-1.20.1-4487/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1381, in pair_proxies check_bonded_distance_cutoff(sites_frac=sites_frac) File "/Applications/phenix-1.20.1-4487/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1262, in check_bonded_distance_cutoff raise RuntimeError(msg) RuntimeError: Bond distance > max_reasonable_bond_distance: 58.8204 > 50: distance: 19 - 25: 20.675 distance: 21 - 22: 4.594 distance: 21 - 23: 14.720 distance: 22 - 24: 27.218 distance: 25 - 26: 15.535 distance: 25 - 138: 20.583 distance: 26 - 27: 10.976 distance: 26 - 29: 9.260 distance: 27 - 28: 6.472 distance: 27 - 34: 28.251 distance: 28 - 135: 26.553 distance: 29 - 30: 30.275 distance: 30 - 31: 45.594 distance: 31 - 32: 42.003 distance: 32 - 33: 58.820 distance: 34 - 35: 15.118 distance: 34 - 40: 32.473 distance: 35 - 36: 10.126 distance: 35 - 38: 33.272 distance: 36 - 37: 36.153 distance: 36 - 41: 14.653 distance: 38 - 39: 31.110 distance: 39 - 40: 31.467 distance: 41 - 42: 36.418 distance: 42 - 43: 13.145 distance: 43 - 44: 8.206 distance: 43 - 45: 40.869 distance: 45 - 46: 12.390 distance: 46 - 47: 25.848 distance: 46 - 49: 16.457 distance: 47 - 48: 15.264 distance: 47 - 53: 38.374 distance: 49 - 50: 27.548 distance: 50 - 51: 46.020 distance: 50 - 52: 31.107 distance: 53 - 54: 25.030 distance: 54 - 55: 33.266 distance: 55 - 56: 15.731 distance: 55 - 57: 17.553 distance: 57 - 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