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HYSS and Xtriage general questions
by Heather Condurso 26 Oct '12

26 Oct '12

Dear all, I am currently solving a structure using anomalous data from a Se-Met derivative. I collected a SAD set recently and am trying to use HYSS to find the sites. I am still not 100% sure which space group it is, but I am fairly confident that it is P43212/P41212. I have scaled the data with HKL and gave the resulting sca files to Xtriage. The recommended resolution cut off from Xtriage is 4.0 with the optimistic cut off at 3.6A. The anomalous signal is 0.15. I am hoping this data is good enough, but am also trying to get better data. In the meantime I am chugging along with the data I have. I have tried the fast version of HYSS with all of the higher P4 space groups varying the resolution and number of sites. I often find that for a given sca file the resolution given is important with 4.0A giving 1 site and 3.6A giving 24 out of 24 but with a cc of ~0.2. However, when I look at the sites and maps it seems a bit odd that all of sites lie in nearly a plane. So here are! a few questions: 1. My cell is rather large with dimensions of 132, 132, 195. Does expected CC for a good solution differ based on the size of the cell or the total number of expected sites? I expect 4 chains each with 6 sites. 2. Is it likely that I will find a solution with the anomalous signal only going to 4.0A? Are there other parameters that may clue me in as to whether or not it may be possible with this data? My data is also anisotropic. Does that play a role in finding a solution? I have other data sets, but in those the mosaicity varies outside the ideal range. In this set the mosaicity varies between 0.2 and 0.5 when I integrate the images without fixing the mosaicity. 3. I've also tried to use the full search, but I'm not sure if it is working or not. I am using the GUI with version 1.7.3-928 on a Mac running OS 10.6.8. I just realized now that this is not the latest version and I can try it on another machine that I know is running 1.8.1-1168. None the less, the run status window only shows that it is running, but the log display only shows the initial search parameters, not what it is currently doing. I also tried using different rescoring and the log display is blank. Does this mean it isn't doing anything? Or should I be more patient? Some of these have been running for days.... I appreciate any advice you may have to help me along! Heather Condurso UF-Department of Chemistry condurso(a)ufl.edu

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adding some user-defined graphical objects in a PDB file (and displaying them)
by Francois Berenger 26 Oct '12

26 Oct '12

Hello, For some new project, I'd like to be able to generate things and store them in PDB format. For example, a triangle, a line segment, a square, a cube, a sphere, an arrow, etc. Being able to change the color and "line width" would be nice. Is there some official recommended way of doing this? Is there some software able to read and display such graphical annotations of PDB files? I'll also need the format description in that case. I want to be able to process a PDB file and store the result of my processing in the same PDB file as some kind of annotation. My current way of doing this is to discretize my objects as H atoms in some other output PDB file, but that's just a temporary workaround. My current search got me this: http://www.cgl.ucsf.edu/eccc1/ So, maybe there is some support for what I am looking for into Chimera. Thanks a lot for your suggestions, Francois.

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Re: [phenixbb] Table 1 stastics
by Kay Diederichs 25 Oct '12

25 Oct '12

Dear all, I just want to point out that one possible source of discrepancy between I/sigma reported by a data processing program, and I/sigma reported by a program that uses the relevant cctbx routine is the following: that cctbx routine calculates the variance of merged data as max("internal variance", "external variance") which is different from what the data processing programs do (they calculate the "internal variance" - I hope I didn't get it the wrong way round). SHELXC and SHELXL also calculate the variance of the merged data like the data processing programs do. I dislike this "feature" of cctbx but I do not know if phenix.table_one actually uses this routine for this purpose. thanks, Kay P.S. you can find the discussion over at the cctbx mailing list; see e.g. http://phenix-online.org/pipermail/cctbxbb/2012-September/000530.html and other posts. On 10/18/2012 09:08 PM, phenixbb-request(a)phenix-online.org wrote: > Date: Thu, 18 Oct 2012 08:07:44 -0700 > From: Nathaniel Echols<nechols(a)lbl.gov> > To: PHENIX user mailing list<phenixbb(a)phenix-online.org> > Subject: Re: [phenixbb] Table 1 stastics > Message-ID: > <CALeAa1NDDy7=ZCUqThgun+k-Si7-Gf920ROvuYwpPgsShAhHVQ(a)mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > On Thu, Oct 18, 2012 at 7:53 AM, Andrew Waight<waight(a)msg.ucsf.edu> wrote: >> Thanks for Phenix! Anyway quick question, I tried out the "generate >> Table1" utility for fun and noticed that my I/SigI and completeness do not >> match what is found in my XSCALE file. >> ... >> How does Phenix compute these parameters? Obviously my I/sigI has gotten >> much better (1.59 versus 0.85) but the scaling statistics should be the >> correct ones. > > It computes these statistics directly from the reflection data you > provide, not the log file. (The reasoning being that since these are > the data that Phenix actually uses, the statistics calculated from > them are more accurate and relevant than whatever the scaling program > thinks.) My guess is that some of the internal processing accounts > for the difference - could you please send me the data file? > > FYI, the plan for the future is to recalculate all of these statistics > from unmerged data rather than rely on parsing data processing > logfiles, which obey no standard format and are subject to change > without notice. > > -Nat > -- Kay Diederichs http://strucbio.biologie.uni-konstanz.de email: Kay.Diederichs(a)uni-konstanz.de Tel +49 7531 88 4049 Fax 3183 Fachbereich Biologie, Universität Konstanz, Box M647, D-78457 Konstanz This e-mail is digitally signed. If your e-mail client does not have the necessary capabilities, just ignore the attached signature "smime.p7s".

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Problem with elbow
by Subhani Bandara 25 Oct '12

25 Oct '12

Dear all, I am using the PHENIX version 1.8.1-1168 and need to get the pdb file and the cif file for the metal-chelate complex Gd-DTPA for refinement of a structure. I got the pdb file and the cif file for a dimer of the complex. Then I edited those to contain only one metal chelator complex and used as inputs in elbow. I have attached the pdb file and the cif file I used as inputs. I gave cif file as chemical file type with pdb file as initial geometry and ran elbow. Then I used pdb file only or cif file only as inputs separately. Every time it ended with the error “Failed to determine the bonding of a fragment of the molecule” Also I tried using smile string C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]and pdb file as inputs. Then it runs without an error, but it outputs cif and pdb files containing only Gd. How can I get the cif file for the metal-chelate complex? I want to use the metal-chelate complex as one entity in the refinement, so that it will have the correct geometry of the chelator. Thanks Subhani

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1.8.1 1168
by Colin Levy 25 Oct '12

25 Oct '12

Hi all, I have just updated to the latest version of Phenix 1.8.1 1168 but I now appear to have lost the ability to drag and drop files between different windows. Running on a mac 10.7.5 OSX. Thanks Colin Manchester Protein Structure Facility MIB 1.025 Tel 0161 306 5185 c.levy(a)manchester.ac.uk<mailto:[email protected]>

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question du jour: monomer libs where?
by Patrick Loll 24 Oct '12

24 Oct '12

Where does PHENIX find the monomer libraries? Here's why I ask: I submit a refinement job for a peptide containing a mix of D- and L-amino acids. The program seems to have no problem with D-versions of Glu, Asn, or Phe (DGL, DAS, or DPN), but it flags the atoms in a D-ornithine (ORD) residue as having unknown nonbonded energy type symbols. Curiously, when I look in the relevant directories in ...Contents/phenix-1.8.1-1168/chem_data/chemical_components I can find cif files corresponding to ALL of these D-amino acids, including ORD (...chemical_components/o/data_ORD.cif). Files are also present for DGL, DAS, and DPN. However, these files don't contain all of the information I'm accustomed to seeing in monomer libraries (e.g., explicit bond lengths & angles), so I'm not sure if the same information is somehow encoded differently (via the idealized coordinates, perhaps?), or if I'm barking up the wrong tree. So: Are these the actual monomer libraries that phenix.refine consults? And in this case why doesn't phenix.refine recognize ORD? Or are the true monomer libraries hiding elsewhere? As always, thanks, Pat ps the directory structure I'm describing is under OS X 10.7.5 --------------------------------------------------------------------------------------- Patrick J. Loll, Ph. D. Professor of Biochemistry & Molecular Biology Director, Biochemistry Graduate Program Drexel University College of Medicine Room 10-102 New College Building 245 N. 15th St., Mailstop 497 Philadelphia, PA 19102-1192 USA (215) 762-7706 pjloll(a)gmail.com pat.loll(a)drexelmed.edu pat.loll(a)drexel.edu

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some basic questions about phenix autobuild and phenix.refine
by Niks 24 Oct '12

24 Oct '12

Dear All, I have recently started using PHENIX so I am a beginer in PHENIX field. I am getting better statistics (Rfactor/Rfree) as compared to REFMAC so having strong inclination to continue with PHENIX but there are some discripancies I found when comparing with CCP4 programs.Therefore i I have some basic questions which I request you to throw some light and wisdom. 1) I have solved my structure using AutoMR and got two files MR.1.mtz and MR.1.pdb as output with high LLG of 8236.889. When going for AutoBuild afterwards it uses output pdb (MR.1.pdb) which is fine but uses MR.1.mtz as map coefficient. Shouldnot it uses original mtz from scala? 2) Same in Phenix.refine when going after Autobuild finishes and it asks for refining the model it uses same AutoMR output mtz (MR.1.mtz). As I was suggested by many that we should use original mtz coming from scala for Refinement to reduce model bias. shouldnot phenix.refine use Original mtz file here too? 3) After going for AutoBuild after AutoMR, even when I unselect "Place Waters" options in parameters for Refinement, I see output pdb file with waters added to it. I do not want waters to be added till I refine my model to the best , but Autobuild option comes out with waters added. Is there anyway I can have autobuilt pdb without waters added? 4) Another question that troubling me most that in Phenix.refine even if I use original mtz which clearly specifies resoultion range from 127.488-2.5A my refined pdb files comes out with Resolution range used for refinement as 37.8-2.5A. I have tried to input low resolution range as 127.488 but deafult is always 37.8 selected. My data may be very poor in lower resolutions than 37.8A but my completeness is also going down (65.5% as opposed to 79.8% in REFMAC). Can I select my refinement using my specified values of Resolution from mtz file coming out from SCALA? Sorry for the lengthy mail and many questions. Thanks and regards Nishant PhD Student, C/O Dr. C. G. Suresh, National Chemical Laboratory, Pune, India -- "The most difficult phase of life is not when No one understands you;It is when you don't understand yourself"

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phenix GUI crash
by Sébastien Moniot 23 Oct '12

23 Oct '12

Hi, Little problem with the phenix GUI crashing ... we are running phenix via ssh login on a workstation and each time the REEL window or the graphical interface to make atom selection are called the whole GUI crashes. In the first case, only the following message is reported in the shell. --- segmentation fault ----- In the second case, --- (python2.7:29303) : Gtk-CRITICAL **: gtk_window_resize: assertion `width > 0' failed segmentation fault ---- Any idea how to fix this ? Best, Dr. Sebastien Moniot Department of Biochemistry University of Bayreuth Bayreuth, Germany

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hydrogen nomenclature
by Patrick Loll 23 Oct '12

23 Oct '12

Hi, I'm trying to sort out some monomer libraries for a high-resolution refinement involving non-canonical amino acids, but now I've become side-tracked with a hydrogen nomenclature issue that seems to affect even canonical amino acids. I will use the example of L-leucine to illustrate: In the CCP4 monomer library LEU.cif, the two hydrogens on CB are named HB1 and HB2. However, if I look at the LEU entry on the RCSB PDB site, these two hydrogens are named HB2 and HB3. Looking at pdbe.org is not too helpful, since it lists those two hydrogens as HB2 and HB3, but includes alternate "PDB names" of HB1 and HB2. Similar situations pertain for other atoms and other residues. Presumably I need to stick with the nomenclature found in the monomer library in order for refinement to work properly; but will this come back to bite me later when I submit coordinates to the PDB? Any insights welcome. Thanks, Pat

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Durandal clustering applied to homology models
by Quentin Delettre 23 Oct '12

23 Oct '12

Dear Phenix users, I am new to phenix and the Durandal tool, i would like to know if Durandal is an appropriate way to cluster many homology models of a protein. And if so, what is the syntax of the output ? The man page does not provide any information beside inputs commands. Thanks.

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