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Phenix mailing list and web server
by Paul Adams 05 Mar '15

05 Mar '15

Dear Phenix Mailing List Subscribers many of you will have noticed issues with the Phenix web site, bulletin board and help mail addresses over the last week. This was a result of a serious hardware failure. Today these services should all be back on line and functioning normally. If you encounter any problems please let us know. Many thanks for your patience. Cheers, Paul -- Paul Adams Deputy Division Director, Physical Biosciences Division, Lawrence Berkeley Lab Division Deputy for Biosciences, Advanced Light Source, Lawrence Berkeley Lab Adjunct Professor, Department of Bioengineering, U.C. Berkeley Vice President for Technology, the Joint BioEnergy Institute Laboratory Research Manager, ENIGMA Science Focus Area Building 64, Room 248 Building 80, Room 247 Building 978, Room 4126 Tel: 1-510-486-4225, Fax: 1-510-486-5909 http://cci.lbl.gov/paul Lawrence Berkeley Laboratory 1 Cyclotron Road BLDG 64R0121 Berkeley, CA 94720, USA. Executive Assistant: Louise Benvenue [ LBenvenue(a)lbl.gov ][ 1-510-495-2506 ] --

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Test
by Paul Adams 05 Mar '15

05 Mar '15

Test of restored Mailman system. Please ignore. -- Paul Adams Deputy Division Director, Physical Biosciences Division, Lawrence Berkeley Lab Division Deputy for Biosciences, Advanced Light Source, Lawrence Berkeley Lab Adjunct Professor, Department of Bioengineering, U.C. Berkeley Vice President for Technology, the Joint BioEnergy Institute Laboratory Research Manager, ENIGMA Science Focus Area Building 64, Room 248 Building 80, Room 247 Building 978, Room 4126 Tel: 1-510-486-4225, Fax: 1-510-486-5909 http://cci.lbl.gov/paul Lawrence Berkeley Laboratory 1 Cyclotron Road BLDG 64R0121 Berkeley, CA 94720, USA. Executive Assistant: Louise Benvenue [ LBenvenue(a)lbl.gov ][ 1-510-495-2506 ] --

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get_cc_mtz_pdb for neutron data table
by Maxime Cuypers 26 Feb '15

26 Feb '15

hi, i need the correlation coefficients map/residues for a publication, which command should i use to get phenix.get_cc_mtz_pdb to take into account the neutron scattering tables? seems it uses the x ray tables by default. i can not find it on this page: http://www.phenix-online.org/version_docs/1.8.3-1472/get_cc_mtz_pdb.htm#anc… many thanks for your reply. -- Dr. Maxime Cuypers

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hiding clash dots
by Sebastiano Pasqualato 26 Feb '15

26 Feb '15

Hi all, a quick question: how do I get rid of the clash dots that appear in Coot, when opened from a phenix job? thanks a lot in advance, best, Sebastiano -- Sebastiano Pasqualato, PhD Crystallography Unit Department of Experimental Oncology European Institute of Oncology IFOM-IEO Campus via Adamello, 16 20139 - Milano Italy tel +39 02 9437 5167 fax +39 02 9437 5990 web http://is.gd/IEO_XtalUnit <http://is.gd/IEO_XtalUnit>

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on phenix.cut_out_density
by Smith Lee 26 Feb '15

26 Feb '15

Dear All, Can the mtz file produced by phenix.cut_out_density be used by Phenix refine for refinement? Smith

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a sharp rise of R-free in resolution bin
by Singh, Bishal 25 Feb '15

25 Feb '15

Hello everyone, I am refining a structure at 2.3 A resolution. R-work/R-free is 26/31 and is not reducing further. When I looked into the resolution bin, I notices a sharp rise of R-free between resolution range 2.5-2.6 A (marked in figure below). However R-work is fine. I am doubtful of reducing the resolution to 2.5 A or lower. Please suggest me your opinion. Your words will be highly appreciated. With regards, Bishal Singh PhD Student University of Heidelberg, Germany

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How to define a disulfide bond between symmetry related molecules in phenix.refine
by Michael Hothorn 25 Feb '15

25 Feb '15

Dear all, I am trying to refine an intermolecular disulfide bond in phenix.refine. The disulfide involves Cys 188 in chain A and Cys 188 of chain B of a symmetry related molecule, with symop -X, Y+1/2, Z+1/2. There are two molecules in the AU, SG is P212121. I generated the following SSBOND entry in the pdb header: SSBOND 2 CYS A 188 CYS B 188 1555 3555 2.04 Based on this: http://www.wwpdb.org/documentation/file-format/format33/sect6.html the format seems fine, but the disulfide is not being recognized during refinement. Could someone point out to me how to correctly define this for phenix.refine. Thanks! Michael

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sharp rise of R-free in resolution bins
by Singh, Bishal 25 Feb '15

25 Feb '15

Hello everyone, I am refining a structure at 2.3 A resolution. R-work/R-free is 26/31 and is not reducing further. When I looked into the resolution bin, I notices a sharp rise of R-free between resolution range 2.5-2.6 A (marked in figure below). However R-work is fine. I am doubtful of reducing the resolution to 2.5 A or lower. Please suggest me your opinion. Your words will be highly appreciated. With regards, Bishal Singh PhD Student University of Heidelberg, Germany

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On Ramachandran restraints of Phenix refine
by Smith Lee 25 Feb '15

25 Feb '15

Dear All, If my resolution was between 2.5-3.0 A, and if I did not use Ramachandran restraints in the Phenix refine the Ramachandran outliers would be increased significantly during the refinement process, in this situation may I use Ramachandran restraints in the Phenix refine? I am looking forward to getting your reply. Smith

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Bug? phenix.hyss crashes on reading CNS def file
by Mark A Saper 23 Feb '15

23 Feb '15

I am trying the example described on this documentation page: http://www.phenix-online.org/download/documentation/cci_apps/hyss/examples.… For mbp.hkl the HySS command suggested is: phenix.hyss $CNS_SOLVE/doc/html/tutorial/data/mbp/mbp.hkl 4 yb —symmetry $CNS_SOLVE/doc/html/tutorial/data/mbp/def The software does not expect the “{“ character in the def file. I can send you the Traceback on request. I am running dev-1951. -Mark

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on TLS for Phenix refine
by Smith Lee 22 Feb '15

22 Feb '15

Dear All, For TLS, the document says, "Can I use both TLS and anisotropic ADPs? Yes, but not for the same atoms - since TLS is essentially constrained anisotropic refinement, the two methods are mutually exclusive". In the "Refinment settings" of the Phenix refine graphical interface, will you please tell me which button is for the anisotropic ADP? The individual B-factors, or the Group B-factors, or only the "Optimize X-ray/ADP weight"? I am looking forward to getting your reply. Smith

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Odd behaviour of real-space refinement
by Tristan Croll 21 Feb '15

21 Feb '15

Hi all, I'm just finalising the re-refinement of a 3.6 Angstrom structure. The stats in general are excellent (Rwork/Rfree = 0.219/0.260; Ramachandran outliers 0.12%; Clashscore < 2; rotamer outliers 2.1%) and I've gone through the whole structure to check and double-check fit to the density. I'm very confident that it's effectively correct. When I run through a fairly standard refinement protocol (XYZ coords, Individual B-factors, optimizing weights, secondary structure restraints), all seems fine - the Rfree rattles around within 0.2% or so. But when I include the real-space refinement option, very strange things start to happen. Each rsrl step causes a 3-4% jump in both Rwork and Rfree, and jumps the Clashscore up to 40 or so. Rotamer outliers briefly go to zero but then increase substantially (to 6+%) in subsequent steps, and the number of Ramachandran outliers increases. I thought I'd missed some dreadful error in my structure until I looked more closely at the results. Some very nonsensical changes have been made - for example, an arginine in the middle of a beta-sheet (admittedly with no observable density associated with its sidechain, but register is well determined by surrounding residues and backbone density is clear) was flipped from its original orientation to point directly into the hydrophobic core of the domain. Somewhat surprising, to say the least. Is this a bug in the algorithm, or is it simply that 3.6A is too low resolution for it to work reliably? My version of Phenix is a nightly build from about 2 weeks ago. Happy to share coordinates and log files if necessary. Thanks, Tristan

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Odd behaviour of real-space refinement
by Tristan Croll 21 Feb '15

21 Feb '15

Hi all, I'm just finalising the re-refinement of a 3.6 Angstrom structure. The stats in general are excellent (Rwork/Rfree = 0.219/0.260; Ramachandran outliers 0.12%; Clashscore < 2) and I've gone through the whole structure to check and double-check fit to the density. The only stat that bugs me a little is the rotamer outliers (2.3%). When I run through a fairly standard refinement protocol (XYZ coords, Individual B-factors, optimizing weights, secondary structure restraints), all seems fine - the Rfree rattles around within 0.2% or so. But when I include the real-space option, very strange things start to happen. Each rsrl step causes a 3-4% jump in both Rwork and Rfree, and jumps the Clashscore up to 40 or so. Rotamer outliers briefly go to zero but then increase substantially in subsequent steps, and the number of Ramachandran outliers increases. I thought I'd missed some dreadful error in my structure until I looked more closely at the results. The attached image is an example of what's happened: an exposed arginine in the middle of a beta-sheet (admittedly with no observable density associated with its sidechain, but register is well fixed by surrounding residues) has been flipped from its original orientation (yellow) to point directly into the hydrophobic core of the domain. Somewhat surprising, to say the least. Is this a bug in the algorithm, or is it simply that 3.6A is too low resolution for it to work reliably? My version of Phenix is a nightly build from about 2 weeks ago. Thanks, Tristan

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Re: [phenixbb] Autobuild iterative omit map error
by Terwilliger, Thomas Charles 20 Feb '15

20 Feb '15

Hi Emily, (Back on-list so others can see the answer.) It seems that your PDB file has a "TER" record between residues ASN 446 and ALA 447 of chain B. Our parsing system interprets that as the end of chain B and thinks that ALA 447 is another chain. You can see this by running: phenix.print_sequence xxxxx.pdb I tried deleting the TER record and it looks as though autobuild will get past the interpretation stage with it taken out. Let me know if that doesn't do it! (Also...do you know why the TER record might be there? It is a little surprising!) All the best, Tom T On Feb 20, 2015, at 9:10 AM, Emilia C. Arturo (Emily) wrote: Thank you Tom! Attached are the reflections file, sequence file, input model pdb file, and the log file from phenix. Emily. On Fri, Feb 20, 2015 at 11:01 AM, Terwilliger, Thomas Charles <terwilliger(a)lanl.gov<mailto:[email protected]>> wrote: Hi Emily, I'm sorry for the trouble! I'll be happy to try and help with it. If you send me (off-list) the input files you are using and the full log file I'll have a look. All the best, Tom T On Feb 20, 2015, at 7:53 AM, Emilia C. Arturo (Emily) wrote: > Hello. > > I'd like to use phenix's Autobuild iterative omit map tool, but have run into an error I could use some help with. When the process aborts, the message that phenix outputs is that the input file has duplicate chains. I looked at the pdb file and I do not see duplicate chains; could the ANISOU records for each atom generated by TLS refinement be hanging up the process? I had no error with Autobuild when I started the iterative map process using an input file that had been generated by phenix.refine using the same configuration as the TLS refinement had used (except, of course, for the TLS parameters). > > Thanks for your attention. > Emily. > > _______________________________________________ > phenixbb mailing list > phenixbb(a)phenix-online.org<mailto:[email protected]> > http://phenix-online.org/mailman/listinfo/phenixbb > Unsubscribe: phenixbb-leave(a)phenix-online.org<mailto:[email protected]> <AutoBuild_run_85_1.log><III-40-C2_justscan3_xscale_cutresto29.mtz><PAH.fa><PAH_C2_ref22plus_refine_84.pdb>

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Autobuild iterative omit map error
by Emilia C. Arturo (Emily) 20 Feb '15

20 Feb '15

Hello. I'd like to use phenix's Autobuild iterative omit map tool, but have run into an error I could use some help with. When the process aborts, the message that phenix outputs is that the input file has duplicate chains. I looked at the pdb file and I do not see duplicate chains; could the ANISOU records for each atom generated by TLS refinement be hanging up the process? I had no error with Autobuild when I started the iterative map process using an input file that had been generated by phenix.refine using the same configuration as the TLS refinement had used (except, of course, for the TLS parameters). Thanks for your attention. Emily.

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on Bulk-solvent and scaling
by Smith Lee 20 Feb '15

20 Feb '15

Dear All, Will you please introduce to me briefly on the function of the step of Bulk-solvent and scaling in the Phenix refine and what is the corresponding mechanism? Smith

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On Phenix refinement
by Smith Liu 20 Feb '15

20 Feb '15

Dear All, The default number of cycles for the Phenix refinement graphical interface is 3 (should be macro-cycles). I have done a refinement with 3 default cycles, and I get the acceptable refinement results. Then I kept everything same, except I changed the cycles of refinement from 3 to 5, however the refinement result was ugly which was unacceptable (Rfree increased). The Phenix document regards 5 macrocycles refine is fine. For my situation, do you think the 3 macrocycles refine result is acceptable or not? If not acceptable, what do you suggest for improvement? I am looking forward to getting your reply. Smith

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erraser for DNA?
by Phoebe A. Rice 19 Feb '15

19 Feb '15

I know phenix has lovely DNA restraints, but I think the backbone of my lowish-resolution DNA structure could use more help. Is there anything like erraser for DNA that will make my DNA backbone as B-like as possible? ++++++++++++++++++++++++++++++++++++++++++ Phoebe A. Rice Dept. of Biochemistry & Molecular Biology The University of Chicago PRice(a)uchicago.edu<mailto:[email protected]>

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The discrepancy for determination of Ramachandran outliers by Coot and MolProbity
by Smith Lee 18 Feb '15

18 Feb '15

Dear All, It often finds for the Ramachandran favored determined by Coot, MolProbity regards as Ramachandran outliers. There are earlier posts regards Coot and MolProbity has different database for the determination of the Ramachandran plots. Then will you please let me know the correct way to correct the Ramachandran outliers by Coot in order to meet the MolProbity Standards? I am looking forward to getting your reply. Smith

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SA (torsion angle) along with B factor reset to low value.
by Tarek DawoD 18 Feb '15

18 Feb '15

to remove memory of the old original R-free flags (which is not available) and using a new test set, i reset the B factor and use SA (torsion angle) i got this error: not implemented: support of different sites. individual and sites.torsion_angles selection. what does that mean? thank you in advance TK_DawoD

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on HIS ** both conformations clash in the flipping
by Smith Lee 17 Feb '15

17 Feb '15

Dear All, In the log output of the Phenix refine, for the flipping of the N/Q/H residues before XYZ refinement, it often occurs something like "HIS ** both conformations clash, **PLEASE CHECK MANUALLY**". Will you please tell me what will clash with 1 of the 2 conformations of the specified HIS? I have checked the specified HIS in Coot, and I still do not know what does it mean for "both conformations clash". I am looking forward to getting a reply from you for clarification. Smith

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Computational Crystallography Newsletter - Volume 6, Number 1
by Nigel Moriarty 17 Feb '15

17 Feb '15

I am pleased to announce the publication of the latest issue of the Computational Crystallography Newsletter: http://www.phenix-online.org/newsletter/ A listing of the articles and short communications is given below. Please note that the newsletter accepts articles of a general nature of interest to all crystallographers. Please send any articles to me at NWMoriarty(a)lbl.gov noting that there is a Word Template on the website to streamline production. January 2015 Articles Improved Probabilistic Estimates of Biocrystal Solvent Content Rapid evaluation of non-bonded overlaps in atomic models Short Communications Plan a SAD experiment, scale SAD data, and analyze your anomalous signal Validation of carbohydrate structures in CCP4 6.5 Disulfide bond restraints Fitting Tip #9: Avoiding excess cis peptides at low resolution or high B FAQ - Tips for coordinated metal refinement Cheers Nigel --- Nigel W. Moriarty Building 64R0246B, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : NWMoriarty(a)LBL.gov Fax : 510-486-5909 Web : CCI.LBL.gov

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Quick request for addition to the line at the end of all these mails
by Morten Grøftehauge 16 Feb '15

16 Feb '15

Dear administrators of this list, Could you please add a line at the very end of these mails with: To unsubscribe click: www.somelink.com As it is it seems that some people have trouble getting off the list after they sign up. Because my spam filter keeps sending phenixbb mails into the spam folder. Which is likely because someone out there keeps flagging them as spam. If there's a link like that then gmail will even offer to attempt to unsubscribe for you. Just a thought. Cheers, Morten

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Please comment on the twinning analysis of my data by Xtriage
by Smith Liu 15 Feb '15

15 Feb '15

Dear All, I have done a Xtriage twinning analysis on my data. I summarize the result as following, Twinning analysis summary: The results of the L-test indicate that the intensity statistics below as expected. No twinning is suspected. Multivariate Z score L-test: 1.625. It further shows, Possible twin operators o merohedral twin operator(s) found, 1 pseudo-merohedral twin operator(s) found. Type Axis R metric(%) delta(le Pa) delta (lebed) Twin law PM 2-fold 4.934 2.547 0.036 l -k h Based on the above information, will you please advise me whether I need to input "l -k h" in the "Twin law" in "Other options" in "Refinement settings" in the Phenix refine graphical interface? I am looking forward to getting your reply. Smith

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On the cycles of the Phenix refinement
by Smith Lee 15 Feb '15

15 Feb '15

Dear All, The default number of cycles for the Phenix refinement graphical interface is 3 (should be macro-cycles). I have done a refinement with 3 default cycles, and I get the acceptable refinement results. Then I kept everything same, except I changed the cycles of refinement from 3 to 5, however the refinement result was ugly which was unacceptable. Someone told me once I have corrected the outliers by Coot, I can have a Phenix refinement with macro-cycles as 1, in order to avoid the Ramachandran corrected ones changing backing to Ramachandran outliers (Will you please further comment whether this strategy to correct Ramachandran outliers is acceptable or not). Thus can we regard the macro-cycles of Phenix refinement as one parameter for the refinement? And why the macro-cycles of the refinement can affect the refinement result? I am looking forward to getting your reply. Smith

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