Re: [ccp4bb] friction or releasing pdb's

2009-04-02 Thread Takanori MATSUURA
Hi all, You can find our release policy in the chapter 2 of "Annotation Policies" document which is available from the following URL. http://www.wwpdb.org/docs.html We encourage all the PDB depositors to carefully check the journal policy for the availability of coordinates (and experimental

Re: [ccp4bb] Eleven plausible phasing elements remain unused

2009-04-02 Thread Jacob Corn
I only deposited the high-res apo coordinates, but pdb code 2AU3 was solved from a thulium soaked crystal. In fact, I also used dysprosium to phase primase from a different bacterium. Go team lanthanide! On Wed, 1 Apr 2009 15:21:16 +0100, Thomas Womack wrote: >A perusal of the PDB reveals that t

Re: [ccp4bb] Identifying an unknown ligand

2009-04-02 Thread Artem Evdokimov
Looks like oxalate with two water molecules nearby. Oxalate is a fairly common product of PEG oxidation. Artem --- When the Weasel comes to give New Year's greetings to the Chickens no good intentions are in his mind. -Original Message- From: CCP4 bulletin board [mailto:ccp...@jiscmail.ac

[ccp4bb] Postdoctoral position available

2009-04-02 Thread Stewart Turley
Postdoctoral Position available in the Laboratory of Wim Hol Department of Biochemistry, School of Medicine, University of Washington, Seattle, USA Structural Biology and structure-based inhibitor design of the invasion machinery of the malaria parasite. JOB DESCRIPTION: This project

[ccp4bb] Link two proteins into one polypeptide

2009-04-02 Thread Raji Edayathumangalam
Hi People, Could anyone point me to successful examples for two unrelated proteins that have been stitched together into one single polypeptide chain with flexible amino acids to create a functional chimera that was subsequently crystallized. I've looked up a few. I am particularly intere

Re: [ccp4bb] cryoprotectant for 1,6 hexanediol

2009-04-02 Thread Jürgen Bosch
If you are uncertain, just freeze your buffer :-) Very old trick from the stone age of crystallography. Long time ago ~ 1999 I cryoed one crystal with 1.5 M hexanediol but there was also 10% glycerol around. Jürgen On 2 Apr 2009, at 14:56, HanJie_Heng Chiat Tai wrote: Hi, Jim, What's the

Re: [ccp4bb] cryoprotectant for 1,6 hexanediol

2009-04-02 Thread HanJie_Heng Chiat Tai
Hi, Jim, What's the concentration? I know that [hexanediol] between 2.5 - 3.4 M no additional cryoprotectant is required. But in my case my hexanediol conc is only 2.1 M Rgds, HengChiat Tai (HanJie) > Date: Thu, 2 Apr 2009 13:11:27 -0500 > From: jim.pflugr...@rigaku.com > To: che

Re: [ccp4bb] cryoprotectant for 1,6 hexanediol

2009-04-02 Thread Jim Pflugrath
The cryoprotectant is 1,6 hexanediol. Jim On Thu, 2 Apr 2009, HanJie_Heng Chiat Tai wrote: Hi, I have a crystal grown in 2.1M 1,6 hexanediol/0.1 M tro-sodium citrate (pH 6.5). What's the cryoprotectant can be used to flash cool this crystal? Any online protein crystal cryoprotectant

Re: [ccp4bb] Identifying an unknown ligand

2009-04-02 Thread Abhinav Kumar
Some more info about this structure: Crystallization conditions: Glycerol, 0.1700M NaOAc, 25.5000% PEG-4000, 0.1M TRIS pH 8.5 This does not sit on any crystalllographic symmetry axis. But it sits right between two monomers and the NCS 2-fold axis. The protein is chemotaxis protein CheX. Envir

Re: [ccp4bb] Identifying an unknown ligand

2009-04-02 Thread Andrew Gulick
My money is on: Dithiothreitol or dithioerythritol. Any chance they are in there? If not and you believe this copurified with your protein, than I'd guess erythritol or threitol. (I didn't bother trying to gauge the stereochemistry from your picture) Cheers Andy On 4/2/09 1:38 PM, "Abhinav K

[ccp4bb] cryoprotectant for 1,6 hexanediol

2009-04-02 Thread HanJie_Heng Chiat Tai
Hi, I have a crystal grown in 2.1M 1,6 hexanediol/0.1 M tro-sodium citrate (pH 6.5). What's the cryoprotectant can be used to flash cool this crystal? Any online protein crystal cryoprotectant database or published literature available I can check with to determine to type and conce

Re: [ccp4bb] Identifying an unknown ligand

2009-04-02 Thread Roger Rowlett
Some context would be helpful (essential?). What's in the crystallization solution? What, if anything, is known about the protein of interest? What is the ligand interacting with (metal ions, hydrogen bonding donors/acceptors, charged residues, etc?), and what are the interaction distances? Do

[ccp4bb] Identifying an unknown ligand

2009-04-02 Thread Abhinav Kumar
Hi, I am refining a structure and have a region of unmodeled density into which I am trying to fit a ligand. The identity of the ligand is not obvious, so I modeled a bunch of dummy atoms into the density. Could you please have a look at the map and pdb files and help me identify this ligand?

Re: [ccp4bb] friction or releasing pdb's

2009-04-02 Thread Engin Ozkan
I do not mind PDB releasing only on Wednesdays at a certain time of the day. What should happen is the authors/publishers should let PDB know the publication date before it becomes available (supposedly days or weeks before the actual publication, online or in print), and PDB can automatically

Re: [ccp4bb] friction or releasing pdb's

2009-04-02 Thread Phil Jeffrey
PDB seem to take about a week to release coordinates that are HPUB (hold for publication) from when we ask them to. Sometimes they drop the ball, but mostly this is what we see. If I ask them to release the coordinates early to get around this lag, I can largely guarantee that I'll forget to

Re: [ccp4bb] friction or releasing pdb's

2009-04-02 Thread Engin Ozkan
Moving the subject further away from the original post... I agree that the pdb deposition process has gotten better, but I still regularly have issues with releasing of newly published structures. There seem to be delays; just as you are reading this brand new, interesting structure, you reali

Re: [ccp4bb] GLRF and interpreting self rotation functions...

2009-04-02 Thread Jeff Speir
A standard orientation is anything you want it to be and is usually defined in the context of orthogonal axes. It is simply a reference point from which you apply the results of your search. We usually use one or more of the orthogonal axes as a starting point for easier visualization.

Re: [ccp4bb] friction

2009-04-02 Thread Anastassis Perrakis
On Apr 2, 2009, at 16:04, mesters wrote: Let me start by quoting the following.. "/Therefore I'm afraid that we (i.e. PDB) are under considerable pressure from the community at large to implement our publication policy in this area. We do understand your concern to make the entry as accu

[ccp4bb] Angle between two different helices

2009-04-02 Thread Kim Henrick
the program www.ebi.ac.uk/~henrick/doss.tar.gz based on promotif will do the angle between helices (so then will promotif) doss is f90 so may work with gfortran -- Kim HENRICKhenr...@ebi.ac.uk ::telephone: +44 (0) 1223 494629

[ccp4bb] friction

2009-04-02 Thread mesters
Let me start by quoting the following.. "/Therefore I'm afraid that we (i.e. PDB) are under considerable pressure from the community at large to implement our publication policy in this area. We do understand your concern to make the entry as accurate as possible."/ I love the /"under con

Re: [ccp4bb] RIP SGI

2009-04-02 Thread Thomas, Leonard M.
We were just talking about SGI yesterday while getting rid of the last of old Indigo 2's. Somebody asked if they were still in business and I said I think so. I guess I will have to change my answer not. They were great at the time but like a lot of companies in the trash heap they tried to li

Re: [ccp4bb] Eleven plausible phasing elements remain unused

2009-04-02 Thread Thomas Womack
On Wed, 2009-04-01 at 14:33 -0700, Ethan Merritt wrote: > On Wednesday 01 April 2009 07:21:16 Thomas Womack wrote: > > A perusal of the PDB reveals that the game of Periodic Table bingo still > > has eleven rounds to run: > > > > scandium, titanium, germanium, zirconium, niobium, neodymium, > > dy

[ccp4bb] CCP4 tcl installation problem (mac)

2009-04-02 Thread Simon Kolstoe
Dear ccp4bb, I'm trying to update Tcl/Tk on a mac running OSX5.6 as my version of mosflm has suddenly started crashing when trying to autoindex, so I figured the best thing to do was to reinstall both mosflm and its dependencies. So I went to the CCP4 download page and used the Daresbury

[ccp4bb]

2009-04-02 Thread Marc Graille
Hi, We had success using a testosterone hemisuccinate derivative which is much more soluble. For details, see: Drevelle et al; J Mol Biol. 'jour', 'J Mol Biol.');> 2006 Apr 28;358(2):455-71 Hope this helps!! Marc KUMARASWAMI MUTHIAH a écrit : Anybody tried to cocrystallize the protein-progeste

[ccp4bb] Vacancies at Diamond Light Source

2009-04-02 Thread Hannon, TJ (Tim)
Dear CCP4BB Members, Diamond have a number of vacancies, please click on the links below for details. Best regards, Tim Hannon Diamond Human Resources 01235 778452 Principal Beamline Scientists http://www.diamond.ac.uk/Jobs/CurrentVacancies/Scientific/DIA0488.htm http://www.diamond.ac.uk/

Re: [ccp4bb] Lowest resolution you can do MR with

2009-04-02 Thread Bjørn Panyella Pedersen
I guess it depends on your criteria for success. We made a successful MR using data to 8Å with a search-model with 20% identity covering 90% of the target. The resultant phases gave a map where a few new 'blobs' could be observed. Not very useful, but the MR-phases could be used to solve the HA

Re: [ccp4bb] ligand refinemnet

2009-04-02 Thread Tim Gruene
Hello Peter, at 3A resolution occupancy refinement is supposed to fail, I'd say. The large B-values can make up for reduced occupancy (as you already pointed out to) but also large flexibility. You might try ten refinement runs in parallel with fixed occupancies varying from 10% to 100% and c

Re: [ccp4bb] ligand refinemnet

2009-04-02 Thread Kontopidis George
Peter from you description seems that big blob is not your ligand. In 3.0 resolution molecules with similar size, including ligands, tend to look similar in shape as well. I suggest you refine further your structure and check again later this N-terminal blob of density. It may tern out to be a bias