- phenixbb - phenix-online.org

MD with phenix.refine?
by Ed Pozharski 20 Aug '10

20 Aug '10

Silly question: is there some way to run what would essentially be an MD simulation with phenix.refine? I mean, turn off X-ray-term by setting tardy.target_weights.fix_wxc=0, and then run cartesian dynamics? Ed. -- "I'd jump in myself, if I weren't so good at whistling." Julian, King of Lemurs

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Ringer: A program to detect molecular motions by systematic X-ray electron-density sampling
by Terry Lang 20 Aug '10

20 Aug '10

The Alber lab at UC Berkeley is pleased to release of the code for Ringer version 1.0 (http://ucxray.berkeley.edu/ringer.htm). Ringer is a program to detect molecular motions by systematic X-ray electron-density sampling. The aim of Ringer is to go beyond static structural snapshots of proteins by uncovering structural ensembles in X-ray electron density. This information can reveal not only which parts of proteins are flexible and which parts are rigid, but it also can define alternate conformations that may be important for function. Alternate conformations of binding sites also may afford additional targets for drug design. The Ringer method is described in Lang et al. /Protein Sci/. 2010 Jul; 19(7):1420-31 <http://www.ncbi.nlm.nih.gov/pubmed/20499387>. An application of Ringer, determining the structural underpinnings of the side chain dynamics critical for the function of the enzyme proline isomerase, was published in Fraser JS et al. /Nature/. 2009 Dec 3;462(7273):669-73 <http://www.ncbi.nlm.nih.gov/pubmed/19956261>. Ringer is freely available to academics. -- PaulaTherese Lang Postdoctoral Scholar Alber Lab, UC Berkeley http://ucxray.berkeley.edu/ringer.htm

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hydrogens in riding model create steric clashes after refinement
by amadrona＠uci.edu 20 Aug '10

20 Aug '10

Hi, I am having a problem with hydrogens causing steric clashes after refinement. I added hydrogens to my pdb using: "phenix.ready_set model.pdb". I was given two sets of coordinates (my model and a pdb for Iron atoms) I included this new model in the next round of refinement but I did not include the pdb for the Iron atoms. I ran refinement with the folowing parmeter file: refinement.main.ordered_solvent = true #refinement.main.ordered_solvent.mode=filter_only refinement.refine.strategy = individual_sites+individual_adp #refinement.refine.adp.individual.isotropic = "chain W" refinement.output.prefix = CIN4_refine refinement.output.serial = 18 refinement.output.write_def_file = True resolution is 1.37A with close to 400,000 unique observations (obs/param is still about 4) Stats: Rwork Rfree bonds angles start: .1444 .1723 .016 1.617 end: .1371 .1657 .010 1.301 I also ran wxu and wxc optimization from the command line. I know that the defualt is "riding-model" so that the hydrogen atoms are not refined. However, I thought that the program would be able to avoid steric clashes. Is there an aditional command I need to turn on to account for this? I am currently fixing every hydrogen that clashes on an individual basis in coot. There are also a handfull of hydrogens that exist out in space that I decided to delete. Thank you very much for your help. -Yarrow

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altloc non-bonded interactions
by Paul Smith 19 Aug '10

19 Aug '10

Is it possible to tell phenix.refine to ignore certain non-bonded interactions? I have a structure at 1.1A with some interesting sulfate molecules that refuse to refine well. I suspect two positions are alternately occupied by sulfate in some cases and two water molecules in others. I would like to refine with both (a sulfate and two waters) with each component at 1/2 occupancy. With alternate conformations of a given sidechain, the two alternate locations automatically ignore one another w.r.t. non-bonded interactions. However, different residues, it would seem, do not. Has anyone encountered a similar situation or do the phenix gurus have any input? As an alternative, can I define an alternate sulfate residue with several missing atoms? Thanks in advance, --Paul

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Re: [phenixbb] stuck with phenix refine
by Ian Munro Slaymaker 19 Aug '10

19 Aug '10

I also have been having a problem with phenix.refine freezing with no error message from the GUI. It usually freezes at the first macro cycle. I am using version 1.6.4-486. -Ian

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Constraining carbohydrate conformation
by Kenneth Verstraete 19 Aug '10

19 Aug '10

Dear phenixbb users, I wonder how I can constrain the conformation of a NAG-residue during refinement. I have a dataset to 4.2 Angstrom. After refinement some sugars end up in the boat conformation. I would like to run the refinement so that the Asn side chain and the Asn-NAG linkage is refined (using xyz or torsion angle dynamics) but that the NAG-residue itself is considered as a rigid group. Maybe one way of doing this is constraining the bonds and angles of the NAG residue by the defining them as "custom bonds and angles" with sigma=0? Is there a possibility in phenix to generate these constraints from an ideal NAG-residue automatically? Thank you very much for you advice, Kenneth Verstraete

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clean up temporary files
by Jianghai Zhu 18 Aug '10

18 Aug '10

Hi, I realize that after a phenix run, especially autobuild and autosol, there are a lot of temporary files. Is there a way to clean up the disk? Even the .geo file can be removed after some time, because it is huge and can be easily regenerated. -- Jianghai

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ubuntu 10.04 phenix installation
by vincent rao 18 Aug '10

18 Aug '10

Dear Phenix bb user, i'm trying to install the latest version of phenix (1.6.4-486) on my pc with Ubuntu 10.04 installed. I'm using the*phenix-installer-1.6.4-486-intel-linux-2.6-x86_64-fc13.tar * installer. The installer complains that the * bundle-1.6.4-486-intel-linux-2.6-x86_64.tar.gz* is missing in the phenix-installer-1.6.4-486/bundles folder, and requires *bundle-1.6.4-486-intel-linux-2.6.tar.gz *to be present in this folder. So i simply renamed *bundle-1.6.4-486-intel-linux-2.6-x86_64.tar.gz *to *bundle-1.6.4-486-intel-linux-2.6.tar.gz *and this allowed the installation to complete without any further errors. However, when trying to start Phenix, i get the following error: laptop:~/Documents/installers/phenix-installer-1.6.4-486> phenix Traceback (most recent call last): File "/usr/local/phenix-1.6.4-486/phenix/wxGUI2/command_line/main.py", line 13, in <module> run(sys.argv[1:]) File "/usr/local/phenix-1.6.4-486/phenix/wxGUI2/command_line/main.py", line 7, in run from wxGUI2 import App File "/usr/local/phenix-1.6.4-486/phenix/wxGUI2/App.py", line 6, in <module> import wx.lib.dialogs File "/usr/local/phenix-1.6.4-486/build/intel-linux-2.6/base/lib/python2.6/site-packages/wx-2.8-gtk2-ansi/wx/__init__.py", line 45, in <module> from wx._core import * File "/usr/local/phenix-1.6.4-486/build/intel-linux-2.6/base/lib/python2.6/site-packages/wx-2.8-gtk2-ansi/wx/_core.py", line 4, in <module> import _core_ ImportError: /usr/local/phenix-1.6.4-486/build/intel-linux-2.6/base/lib/python2.6/site-packages/wx-2.8-gtk2-ansi/wx/_core_.so: wrong ELF class: ELFCLASS64 Not sure if this is of any use in solving the problem, but i typed the following command phenix.wxpython -c "import sys; print sys.path" and got the following output; ['', '/usr/local/phenix-1.6.4-486', '/usr/local/phenix-1.6.4-486/cctbx_project', '/usr/local/phenix-1.6.4-486/reel', '/usr/local/phenix-1.6.4-486/phaser', '/usr/local/phenix-1.6.4-486/tntbx', '/usr/local/phenix-1.6.4-486/phenix', '/usr/local/phenix-1.6.4-486/elbow', '/usr/local/phenix-1.6.4-486/PyQuante', '/usr/local/phenix-1.6.4-486/docutils', '/usr/local/phenix-1.6.4-486/PyCifRW', '/usr/local/phenix-1.6.4-486/cctbx_project/boost_adaptbx', '/usr/local/phenix-1.6.4-486/cctbx_project/libtbx/pythonpath', '/usr/local/phenix-1.6.4-486/build/intel-linux-2.6/lib', '/usr/local/phenix-1.6.4-486/build/intel-linux-2.6/base/lib/python26.zip', '/usr/local/phenix-1.6.4-486/build/intel-linux-2.6/base/lib/python2.6', '/usr/local/phenix-1.6.4-486/build/intel-linux-2.6/base/lib/python2.6/plat-linux2', '/usr/local/phenix-1.6.4-486/build/intel-linux-2.6/base/lib/python2.6/lib-tk', '/usr/local/phenix-1.6.4-486/build/intel-linux-2.6/base/lib/python2.6/lib-old', '/usr/local/phenix-1.6.4-486/build/intel-linux-2.6/base/lib/python2.6/lib-dynload', '/usr/local/phenix-1.6.4-486/build/intel-linux-2.6/base/lib/python2.6/site-packages', '/usr/local/phenix-1.6.4-486/build/intel-linux-2.6/base/lib/python2.6/site-packages/Numeric', '/usr/local/phenix-1.6.4-486/build/intel-linux-2.6/base/lib/python2.6/site-packages/PIL', '/usr/local/phenix-1.6.4-486/build/intel-linux-2.6/base/lib/python2.6/site-packages/wx-2.8-gtk2-ansi'] thanks

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geometry weight and rmsd bonds - angles
by Lionel Costenaro 17 Aug '10

17 Aug '10

Hello, I'm using phenix.refine for the first time and have some problem to get it reach reasonable rmsd bonds (0.012-0.015) and angles (1.5-1.8). I set the bonds rmsd_max and angles rmsd_max to these values and try different values for: wxc_scale (from default 0.5 downto 0.015), wxu_scale (from default 1 down to 0.03), wc (from default 1 up to 8), with and without optimising wxc wxu. Whatever the parameters, phenix never reached final rmsd better than 0.022 and 2.2. I refine the structure with refmac so far, but need to refine the occupancies (so phenix). Am I doing something wrong? Should I just use phenix to refine only the occupancy (I am actually doing it)? Any help or comment are welcome. Some information: space group: P21, 2 molecules (180 aa) / au, 510 waters, about 20% alternate conformations, ligand covalently link to the protein (correct dictionary and link parameters for refmac or phenix -add link to cif), resolution: 1.32, refine xyz for all, Baniso for all (refmac), ncs not used, R 13.6 Rfree 17.7 fom 0.913 rmsd 0.012 1.56 (last refmac) phenix version 1.6 289 (gui) Best regards, Lionel

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HKL_base
by Ed Pozharski 16 Aug '10

16 Aug '10

MTZ-files generated by phenix (at least some of them) are missing the base dataset (HKL_base) which is a requirement since CCP4 5.0. Is this deliberate? Ed. -- "I'd jump in myself, if I weren't so good at whistling." Julian, King of Lemurs

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