- phenixbb - phenix-online.org

64-bit Snow Leopard support
by Nathaniel Echols 16 Sep '10

16 Sep '10

Mac users-- The latest nightly version of Phenix (dev-532) is now capable of compiling 64-bit objects on Snow Leopard, which should help those of you working on very large and/or high-resolution structures. You will need to use the source installer for this; it will automatically recognize the machine type as "mac-intel-osx-x86_64" and use the correct sources. There are several things to be aware of before trying this: 1. I had to switch to the development version of wxPython to get the GUI working, and it's both inherently less stable and based on fundamentally different OS libraries, which may cause problems. I've fixed some of the most obvious issues and everything appears to run now, but I expect to find more glitches. (This shouldn't affect command-line users.) 2. We haven't extensively tested 64-bit Phenix on Mac; there may be undiagnosed low-level bugs, even for command-line-only use. This should change soon. 3. For the above reasons, and because source installation is generally difficult to support, we recommend that you continue to use the 32-bit binary installer if you are not experiencing memory problems. (It will figure out what you are trying to do and correct the machine type accordingly.) 4. One side effect of this change is that an installation made on Leopard will not work on Snow Leopard, and vice-versa. I may be able to fix this. Hopefully there will be a binary installer in the near future, if I can ever figure out how to fix NFS on my workstation. -Nat

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Something that came up on the CCP4 list...
by Simon Kolstoe 16 Sep '10

16 Sep '10

In the fascinating current discussion on the ccp4 list Pavel said: >Dear Ed, > >no, if you start with model that has no hydrogens, they will not be generated internally. > >Pavel. > On 9/15/10 2:58 PM, Ed Pozharski wrote: > Sure. But if I start with model that has no hydrogens, they will be > generated but not passed to the output, right. just like refmac. > > On Wed, 2010-09-15 at 14:52 -0700, Pavel Afonine wrote: >> Dear Ed, >> >> On 9/15/10 2:47 PM, Ed Pozharski wrote: >>> On Wed, 2010-09-15 at 16:26 -0400, Phil Jeffrey wrote: >>>> So the riding hydrogen model is imperfect. At least with >>>> phenix.refine >>>> you can measure it, unlike the default behavior of REFMAC. (But >>>> you >>>> can >>>> tell it to write hydrogens out, I believe). >>>> >>> My impression is that default behavior of phenix.refine is the >>> same - I >>> had to change parameters to include hydrogens in the output. >> No, if your input file contains H atoms, the output file will contain >> them too (in phenix.refine). You don't have to change any >> parameters for >> this. >> >> Pavel. Could I just seek some clarification? I was under the impression that phenix.refine calculated riding hydrogens by default and took these into account as a restraint on the geometry? Simon

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nqh-flip option
by Christian Roth 16 Sep '10

16 Sep '10

Dear all, I put manually in the parameterfile from the gui the option nqh_flips=True. After the run starts, a popup comes up claiming about an invalid unsupported option and the refinement stops without producing any file, even not a log-file. Does the nqh option not longer exists or what happend here? I use at the moment phenix 1.6-289. Thanks for your help. Christian

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Re: [phenixbb] autobuild : MSE's keep coming back
by Thomas C. Terwilliger 15 Sep '10

15 Sep '10

Hi Bryan, Hmmm...I can't seem to make it happen with my standard inputs. Can you possibly send me directly (terwilliger(a)lanl.gov) your AutoBuild_run_1_/autobuild.eff file or better yet that plus your input files and I'll try that out here? Thanks a lot, All the best, Tom T >>> are you using a recent version? >> >> v1.6.4 release tag 486 >> >>> is this rebuild_in_place or not? >> >> well, i did not specify rebuild_in_place, however, i poked around and can >> see that autobuild has switched on rebuild_in_place so i call that a >> "yes". >> >> -bryan >> _______________________________________________ >> phenixbb mailing list >> phenixbb(a)phenix-online.org >> http://phenix-online.org/mailman/listinfo/phenixbb >>

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Re: [phenixbb] autobuild : MSE's keep coming back
by Lepore, Bryan 15 Sep '10

15 Sep '10

> are you using a recent version? v1.6.4 release tag 486 > is this rebuild_in_place or not? well, i did not specify rebuild_in_place, however, i poked around and can see that autobuild has switched on rebuild_in_place so i call that a "yes". -bryan

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Re: [phenixbb] [ccp4bb] Deposition of riding H
by Dr. Mark Mayer 15 Sep '10

15 Sep '10

>However this thread appears to have reached the point where not much new >ground is being broken. As the person who started this thread I'll second Phil Jeffrey's comment. I chose to continue my depositions with riding H, and the rcsb agreed to accept the coordinates. Its been great hearing the experts weigh in on this. I've learned a lot, and clearly there is no consensus. As one of the vast majority of crystallographers dependent on all the hard work that program developers undertake to support structural biology, I'm happy to follow advice given by the developers of the various programs I use, and for Phenix the current advice is to deposit with riding H. -- Mark

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Re: [phenixbb] [ccp4bb] Deposition of riding H
by Felix Frolow 15 Sep '10

15 Sep '10

Pavel, Shelxl is working in correct coordinates - fractional... Many things are easier in fractional coordinates. Are you sure that Phenix does not go orthogonal -> fractional -> orthogonal in internal calculations? When fixing of parameter is made in fractional coordinates it does not produce confusion. Shelxl also make fractional -> orthogonal (AKA PDB) which is also correct. Constrain is not transferred there. BTW Shelxl knows symmetry very well and will constrain atoms that occupying symmetry elements. Shortly Shelxl knows crystallography best. When you will see number of lines in Shelxl Fortran code ( do not kill Fortran to early) you will be surprised. There are not so many of them. No graphical user interface yet, but COOT is of great help. Dr Felix Frolow Professor of Structural Biology and Biotechnology Department of Molecular Microbiology and Biotechnology Tel Aviv University 69978, Israel Acta Crystallographica F, co-editor e-mail: mbfrolow(a)post.tau.ac.il Tel: ++972-3640-8723 Fax: ++972-3640-9407 Cellular: 0547 459 608 On Sep 15, 2010, at 19:11 , Pavel Afonine wrote: > Hi Tim, > >> The pdbe.org, for example allows to upload auxiliary files and in my opinion the >> uploading of the final .ins-file (not the .res-file!) should be made mandatory >> in the case of shelxl refinement. >> >> Since coot has now become utterly convenient even for shelxl refinement, there >> is no reason one should not deposit the .ins-file ([flame] and the PDB-file >> probably for legacy reasons [/flame]). > > I was always wondering but never had a good occasion to ask (my Shelxl knowledge is limited and may be outdated so I apology in advance if my questions are too dummy; also I realize that I'm asking a non-CCP4 question on CCP4bb for which I apology again): > > - how .ins file encodes the information about NCS groups used in refinement (atom selection for NCS groups, restraint weights for different groups, etc? > > - how .ins file encodes the information about TLS (again, atom selections for TLS groups, TLS matrices, etc)? Related, does it have a concept of having TLS and other components to the total atomic displacement parameter (ADP)? > > - If I recall it correctly, to fix (=not refine) a certain parameter (say occupancy or B-factor) in Shelxl you need to add a number 10 to it. Is it true? IMHO, this might lead to confusion if such a file gets deposited to PDB. > > All the best! > Pavel.

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How does phenix.fmodel treat isotropic and anisotropic B?
by zhangh1＠umbc.edu 15 Sep '10

15 Sep '10

Hi, I am doing a phenix.fmodel calculation for a PDB structure containing anisotroipc B. If I understand it correctly, the B factor is composed of both the isotropic B for ATOM line (Biso) and the anisotropic B from ANISOU line (Uani): Fc=sigma ( fi * exp (-Biso*s*s) * exp (-st*Uani*s) * exp (i*r*s) ) Please correct me if the above equation is wrong. I also noticed that in PDB, the Uani (after scaling by 10^-4) is generally much smaller than Biso. So I assume that Biso has a much bigger contribution than Uani, the latter only implying the vibrational anisotropicity. However, I did a test calculation by setting all Bio to 0 whereas keeping Uani unchanged. Due to the above assumption, I expected the results should be very different from the native structure; however, coot told me they were just so close... Maybe I am wrong somewhere... Best Regards, Hailiang

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Sep 15, 2010 deadline- User proposal submission for Collaborative Crystallography at BCSB
by Banumathi Sankaran 14 Sep '10

14 Sep '10

Dear Users, The deadline for Nov/Dec 2010 Collaborative Crystallography proposals will be *Sep 15, 2010. * ---------------------------------------------------------------------------------------- Through the Collaborative Crystallography Program (CC) at the Advanced Light Source (ALS), scientists can send protein crystals to Berkeley Center for Structural Biology (BCSB) staff researchers for data collection and analysis. The CC Program can provide a number of benefits to researchers: * Obtain high quality data and analysis through collaborating with expert beamline researchers; * Rapid turn around on projects; and * Reduced travel costs. To apply, please submit a proposal through the ALS General User proposal review process for beamtime allocation. Proposals are reviewed and ranked by the Proposal Study Panel, and beamtime is allocated accordingly. BCSB staff schedule the CC projects on Beamlines 5.0.1 and 5.0.2 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 learn more, go to: http://www.als.lbl.gov/als/quickguide/becomealsuser.html To submit a proposal, go to: http://alsusweb.lbl.gov/. Scroll down to "*Structural Biology beamlines (includes protein SAXS)*" and click on "New Proposal." Enter your proposal information, with attention to the following details: * For question 3/First choice, select "5.0.1 (Monochromatic);" for question 3/Second choice, select "5.0.2 (MAD)." * Check box (yes) in response to question (7) "Do you want collaborative crystallography (beamline 5.0.1 or 5.0.2 only) * In question 4, please describe a specific research project with a clear end point. In order to request CC time for Nov/Dec 2010 allocation period, proposals must be submitted by *Sep 15, 2010.* The deadline for CC proposals for the time period Jan/Feb 2010 will be Nov 15, 2010. Regards, Banumathi Sankaran

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Reproducibility of R-factors
by miket＠chem.ucla.edu 14 Sep '10

14 Sep '10

Hi All, I recently used phenix.model_vs_data to evaluate a structure that was refined using Refmac. The R_work and R_free calculated by refmac are 0.18 and 0.20, while model_vs_data calculates them as 0.20 and 0.22. Should I be concerned about this discrepancy? Is it typical for different programs to calculate different values for R-factors using the same data, and if so what is the source of this difference? Seems to me like there shouldn't be much of a difference (at least not 2%). Maybe I'm wrong. Any insight/advice would be appreciated. Thanks, Mike Thompson -- Michael C. Thompson Graduate Student Yeates Lab Biochemistry & Molecular Biology Division Department of Chemistry & Biochemistry University of California, Los Angeles miket(a)chem.ucla.edu

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