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difference map
by intekhab alam 11 Feb '11

11 Feb '11

Hi i am trying to calculate a difference map ( ligand-native ) using isomorphous difference map program in phenix. I used the reflection files of ligand and native and phase information of ligand derived data. But the difference map donot fits the ligand, and appears as a circular chunk of density at sigma level 5. I calculated an omit map that clearly showed the presence of my ligand at the specific position. Is there anything wrong in my calculation. What alternate ways are there to improve my difference map. -- INTEKHAB ALAM LABORATORY OF STRUCTURAL BIOINFORMATICS KOREA UNIVERSITY, SEOUL

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'python' received an X Window System error.
by Rongjin 10 Feb '11

10 Feb '11

Hello, when I was running Phenix for model building, I encountered some error. Is this a bug? Thanks Rongjin Guan close failed in file object destructor: The program 'python' received an X Window System error. This probably reflects a bug in the program. The error was 'BadIDChoice (invalid resource ID chosen for this connection)'. (Details: serial 1812949 error_code 14 request_code 53 minor_code 0) (Note to programmers: normally, X errors are reported asynchronously; that is, you will receive the error a while after causing it. To debug your program, run it with the --sync command line option to change this behavior. You can then get a meaningful backtrace from your debugger if you break on the gdk_x_error() function.) The program 'python' received an X Window System error. This probably reflects a bug in the program. The error was 'BadIDChoice (invalid resource ID chosen for this connection)'. (Details: serial 41593302 error_code 14 request_code 55 minor_code 0) (Note to programmers: normally, X errors are reported asynchronously; that is, you will receive the error a while after causing it. To debug your program, run it with the --sync command line option to change this behavior. You can then get a meaningful backtrace from your debugger if you break on the gdk_x_error() function.)

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Graduate Student Summer Internship
by Soisson, Stephen M 09 Feb '11

09 Feb '11

Hi Everyone, Merck Research Laboratories has an opening for a summer intern in the Structural Chemistry (X-ray crystallography) groups located in either Kenilworth, NJ or West Point, PA. The idea is to have someone comfortable with programming and mathematics to explore some computational ideas that can take advantage of the large parallel computing cluster at Merck (> 3000 cores). I am pasting the advertisement below - please note that the deadline is rapidly approaching. Interested applicants must apply through the link provided below. Please note that an advanced undergraduate with the appropriate cross-disciplinary skill set would also be considered for this position. Thanks- Steve Stephen M. Soisson, Ph.D. Structural Chemistry Site Lead, WP Merck Research Laboratories 770 Sumneytown Pike, WP14-1101 West Point, PA 19486 Phone: (215) 652-6185 Fax: (215) 652-9051 stephen_soisson(a)merck.com Job Description Graduate Structural Chemistry Internship 2011:CHE002969 Description Merck is a global health care leader with a diversified portfolio of prescription medicines, vaccines and consumer health products, as well as animal health products. Today, we are building a new kind of healthcare company - one that is ready to help create a healthier future for all of us. Our ability to excel depends on the integrity, knowledge, imagination, skill, diversity and teamwork of people like you. To this end, we strive to create an environment of mutual respect, encouragement and teamwork. As part of our global team, you'll have the opportunity to collaborate with talented and dedicated colleagues while developing and expanding your career. The X-ray Crystallography group of the Global Structural Chemistry Department within Merck Research Laboratories is seeking graduate interns for their summer internship program. The intern will be embedded in the Structural Chemistry/X-ray Crystallography group and will conduct research on a project relevant to drug discovery. The intern will also attend group meetings to gain a wider perspective of the role of structural chemistry within the discovery process in the pharmaceutical industry. The Global Structural Chemistry Department is an industry-leading research group with world class laboratory, synchrotron, and computational facilities. A suitable candidate has a science background with interest in x-ray crystallography and drug discovery. Not required, but a plus, would be experience in one or more of the areas of protein crystallization, X-ray diffraction theory and x-ray crystallography. Preference will be given to candidates having a strong math and/or physical science background with expertise in computers and computer programming. We are seeking graduate student with strong academic performance, communication skills, teamwork, and the ability to work in a multi-functional environment. This internship is offered at either of our research facilities in Kenilworth, NJ or West Point, PA. It is a paid 10-12 week internship targeted to start in June 2011. A weekly stipend will be provided. Housing and transportation to and from work are available for those interns meeting the housing distance guideline. **Please note when applying for this position, the candidate MUST upload a cover letter or a personal statement letter and a copy of your unofficial transcript along with your resume. Qualifications * Candidate is currently pursuing a graduate degree in a relevant field (biochemistry, biophysics, applied math, computer science, etc.). * Science background with an interest in drug discovery * Must have experience in x-ray crystallography and knowledge of programming tools such as Python, Perl or C. * Applicants must be currently enrolled in an academic program. * Applicants must be available for full-time employment for 10 - 12 weeks during the months of June - August 2011. To be considered for this position, please visit our career site at www.merck.com/careers to create a profile and submit your resume for requisition #CHE002969. Merck is an equal opportunity employer, M/F/D/V - proudly embracing diversity in all of its manifestations. Primary Location:US-NJ-Kenilworth Job Type:Intern Employee Status:Regular Number of Openings:1 Stephen M. Soisson, Ph.D. Structural Chemistry Site Lead, WP Merck Research Laboratories 770 Sumneytown Pike, WP14-1101 West Point, PA 19486 Phone: (215) 652-6185 Fax: (215) 652-9051 stephen_soisson(a)merck.com Notice: This e-mail message, together with any attachments, contains information of Merck & Co., Inc. (One Merck Drive, Whitehouse Station, New Jersey, USA 08889), and/or its affiliates Direct contact information for affiliates is available at http://www.merck.com/contact/contacts.html) that may be confidential, proprietary copyrighted and/or legally privileged. It is intended solely for the use of the individual or entity named on this message. If you are not the intended recipient, and have received this message in error, please notify us immediately by reply e-mail and then delete it from your system.

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How to locate and refine a ligand using anomalous scattering
by Jason 09 Feb '11

09 Feb '11

Hello everyone, I have a few crystals to be x-rayed next week. Before that I hope to get a clear idea about what I am doing (I am new to anomalous scattering). Facts: 1. The crystal is a protein co-crystallized with a ligand 2. The protein structure is known. 3. The ligand has a heavy atom bromide (absorption K-egde=13.47Kev) 4. Data resolution is ~3 angstrom Goals: 1. Locate the bromide position 2. Locate and refine the ligand Questions: 1. Do I need to carry out MAD experiment at 3 wavelengths or there is some other easier way since the protein structure is known (I am not expecting big change of the protein structure itself)? 2. Assuming I have the MAD data, what should I do next using phenix to achieve the two goals listed above? Here are some thoughts: - Using phenix.hyss to locate the anomalous scatterers - Using phenix.autobuild to build the protein model (which data set to use?) - Using coot to add ligands to the protein structure (Is the relative position between the protein and the ligand known based on phenix.hyss and phenix.autobuild?) - Using phenix.refine to refine the ligand+protein complex Thank you all for reading this. ====================== Jason Structural Biology Department University of Pittsburgh ======================

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How to locate and refine a ligand using anomalous scattering
by Jason 09 Feb '11

09 Feb '11

Hello everyone, I have a few crystals to be x-rayed next week. Before that I hope to get a clear idea about what I am doing (I am new to anomalous scattering). Facts: 1. The crystal is a protein co-crystallized with a ligand 2. The protein structure is known. 3. The ligand has a heavy atom bromide (absorption K-egde=13.47Kev) 4. Data resolution is ~3 angstrom Goals: 1. Locate the bromide position 2. Locate and refine the ligand Questions: 1. Do I need to carry out MAD experiment at 3 wavelengths or there is some other easier way since the protein structure is known (I am not expecting big change of the protein structure itself)? 2. Assuming I have the MAD data, what should I do next using phenix to achieve the two goals listed above? Here are some thoughts: - Using phenix.hyss to locate the anomalous scatterers - Using phenix.autobuild to build the protein model (which data set to use?) - Using coot to add ligands to the protein structure (Is the relative position between the protein and the ligand known based on phenix.hyss and phenix.autobuild?) - Using phenix.refine to refine the ligand+protein complex Thank you all for reading this. ====================== Jason Structural Biology Department University of Pittsburgh ======================

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using reference model for low resolution refinement
by crystallogrphy 06 Feb '11

06 Feb '11

Hi, I am refining a hexamer model using low resolution data (4.7A). I want to use a high resolution model (2.4A) which is a dimer as the reference model. The sequence identity is 100%. Does anyone know how to select the residue range from the reference model for my refinement? Thanks!

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is new phenix.refine (1.7-650) comaptible with twinning refinement?
by fulvio saccoccia 04 Feb '11

04 Feb '11

Dear all, I have installed the new phenix version 1.7-650, but I have a doubt: is the real-space refinement within phenix.refine now compatible with twinning refinement?

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ICSG 2011 Abstract Deadline Feb 28, 2011: International Conference on Structural Genomics
by Thomas C. Terwilliger 04 Feb '11

04 Feb '11

Dear Colleagues, We hope that you are planning to attend the International Conference on Structural Genomics 2011, which will be held in Toronto, Canada on May 10-14, 2011. The meeting is designed to serve as a forum to discuss the most recent developments in structural genomics, structural/chemical biology, and their impact on research in biology, medicine and disease. There are many speaking slots still open that will be chosen from submitted poster abstracts. We invite you to submit your abstract by February 28, 2011. Please visit http://www.icsg2011.org for ICSG 2011 meeting and workshop registration details and to submit your abstract. In addition to the main ICSG meeting, there will be a whole day of free concurrent satellite workshops (May 10, 2011), including: Small Molecule Screening Workshop- This hands-on workshop will allow participants to screen a protein of their choice for binding of selected compounds, using thermal shift assays. Eukaryotic Gene Expression Systems Workshop - This workshop will provide participants with a detailed understanding of the state-of-the-art for production of eukaryotic proteins destined for biochemical, biophysical, and structural analyses. iSee: Interactive 3D Documents for the Dissemination of Structural Biology This hands-on workshop will familiarize participants with the iSEE 3D graphical software which allows interactive viewing of 3 dimensional molecular structures and is currently used by journals such as Nature Structural & Molecular Biology and PLoS Biology and PLoS ONE. Workshop on NMR Methods for Structural Biology- This workshop will survey technologies for structure/function investigations of proteins, developed in (or in collaboration with) structural genomics projects, that are ready for widespread use by the wider biological community. Phenix Crystallography Software Workshop This workshop will introduce the PHENIX software for macromolecular structure determination and the core algorithms that it uses. It will provide hands-on tutorials for crystallographers of all levels. We hope to see you there! Best regards, Cheryl Arrowsmith ICSG 2011 Organizer Ted Baker Stephen Burley Dino Moras Joel Sussman Shigeyuki Yokoyama Tom Terwilliger ISGO Executive Committee

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Phenix version 1.7-650 and Pymol
by Leonid Flaks 04 Feb '11

04 Feb '11

>On Tue, Feb 1, 2011 at 5:49 AM, Leonid Flaks<flaks at bnl.gov <http://phenix-online.org/mailman/listinfo/phenixbb>> wrote: >>/ Nat, As I reported minutes ago coot issue is solved. Now I clicked on pymol />>/ button - got an error: />>/ />/> /usr/local/crys/64/phenix-1.7-650/pymol/pymol.exe: error while loading />/> shared libraries: libXmu.so.6: cannot open shared object file: No such file />>/ or directory /> >That's a system library, and not something we distribute or otherwise >interfere with. Does PyMOL even work on the command line? > >thanks, >Nat Nat, pymol is installed as rpm binary and works fine from command line. The library in question is also installed from rpm: dunkin:/home/pxuser 104: rpm -qf /usr/lib64/libXmu.so.6 libXmu-1.0.5-2.fc13.x86_64 dunkin:/home/pxuser 105: rpm -q pymol pymol-1.3-3.20100705svn3911.fc14.x86_64 Could it be something like LD_LIBRARY_PATH or similar? To tell the truth my users are happy to have coot working but don't care too much about the pymol at the moment, so I would not put very high priority on this problem. By the way, I never received you reply - had to cut-and-paste from the web interface. I am subscribed to digest, which has not showed up yet. Thanks, Leon -- Leonid Flaks Phone: (631) 344-2682 Fax : (631) 344-2741

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Phenix version 1.7-650 and Pymol
by Leonid Flaks 01 Feb '11

01 Feb '11

On 02/01/2011 04:20 AM, phenixbb-request(a)phenix-online.org wrote: > Message: 11 > Date: Mon, 31 Jan 2011 16:37:14 -0800 > From: Nathaniel Echols<nechols(a)lbl.gov> > To: PHENIX user mailing list<phenixbb(a)phenix-online.org> > Subject: Re: [phenixbb] Phenix version 1.7-650 and coot > Message-ID: > <AANLkTim6ux3V6FcfhXr_0vhNf2P9GWXfBh3aexbZcZ41(a)mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > On Fri, Jan 28, 2011 at 8:00 AM, Leonid Flaks<flaks(a)bnl.gov> wrote: >> > Hi! >> > I just installed phenix version 1.7-650 on fedora 14 64-bit and noticed that >> > if I start coot from within phenix interface, most of the icons on the right >> > hand side of the coot window are not displayed. >> > There is a lot of messages like this: >> > >> > Error loading icon: Couldn't recognize the image file format for file >> > '/usr/share/coot/pixmaps/residue-info.png' > Okay, apparently we missed an important environment variable in the > script that launches Coot from Phenix - several library paths need to > be cleansed to prevent conflicting with the libraries we distribute. > The one we didn't know about (because it never caused problems before) > appears to be XDG_DATA_DIRS. The crude fix for this is to edit > $PHENIX/phenix/phenix/command_line/start_coot.sh and add this line at > the end of a list of "unset" commands: > > unset XDG_DATA_DIRS > > It'll be fixed in the next build too. If this doesn't totally solve > the problem, let me know - I'm going to unset several other paths too, > but those didn't appear to have any effect on our Fedora 14 machine. > > -Nat Nat, As I reported minutes ago coot issue is solved. Now I clicked on pymol button - got an error: /usr/local/crys/64/phenix-1.7-650/pymol/pymol.exe: error while loading shared libraries: libXmu.so.6: cannot open shared object file: No such file or directory So, looks like we need to unset more variables indeed ;-) Meanwhile I'll just keep clicking on buttons... All the best, Leon -- Leonid Flaks Phone: (631) 344-2682 Fax : (631) 344-2741

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