Re: [ccp4bb] how to add atoms in refmac library

2013-02-15 Thread Ganesh Natrajan
Hi, Zinc is very much present in the Refmac library. ZN zinc non-polymer 1 1C Are you using the correct atom id in your PDB file? It has to be ZN. Ganesh Le 14/02/13 21:28, Faisal Tarique a écrit : Dear all My protein has Zinc atom but the refmac does not identifies it

Re: [ccp4bb] remove job posting

2013-02-15 Thread ronan . keegan
Dear Jilliu, If you contact us here at the ccp4 help desk (c...@ccp4.ac.ukmailto:c...@ccp4.ac.uk) we can remove the advert from the CCP4 vacancies website. However, we can't remove it from the various archives of the mailing list that exist around the web. Let me know which advert you want

Re: [ccp4bb] Thanks for the new graphical CCP4 installer

2013-02-15 Thread eugene . krissinel
Thank you Francois for positive feedback. Eugene On 15 Feb 2013, at 05:40, Francois Berenger wrote: It is easy to use and even nice looking. Regards, F. -- Scanned by iCritical.

[ccp4bb] Twilight update

2013-02-15 Thread Bernhard Rupp
Dear All, we have updated the ligand structure database distributed with the TWILIGHT package http://www.ruppweb.org/twilight/default.htm to include all PDB entries with an EDS entry up to the Jan 16 2013 release. The table contains now about 500 more flagged entries. As always, the

[ccp4bb] EMBO Practical Course on Biological Small Angle Scattering (X-rays and neutrons) 6-10 May 2013

2013-02-15 Thread David Flot
Dear colleagues we would like to announce an EMBO Practical Course on Biological Small Angle Scattering (X-rays and neutrons) to be held at EPN Grenoble from May 6th to 10th 2013 (*deadline for inscription is March 1st*): http://events.embo.org/13-SAXS/index.html Best Regards On behalf on

[ccp4bb] HETATM automated chain assignment

2013-02-15 Thread Talon Romain
Hello to the CCP4 bulletin board community, I would like to know if I could find a tool to automatically assign HETATM atom (or even, water molecules) to the nearest protein chain ? In my case, I have 4 protein chains in the asymmetric unit : A, B, C and D. I would like to assign each ions

Re: [ccp4bb] HETATM automated chain assignment

2013-02-15 Thread Miller, Mitchell D.
Have a look at sortwater. http://www.ccp4.ac.uk/html/sortwater.html If you want to use it for non-water ions in addition to waters, you would need to run it a second time for each of the atom types using the water keyword to define the residue type and atom name. Also, it won't work for

Re: [ccp4bb] HETATM automated chain assignment

2013-02-15 Thread M T
Dear Romain, I already ask this question to someone of the pdb staff during a deposition process, and he answer me that it is an in house program and they don't distribute theirs in house programs, so if this direction hit your mind, you can forget it directly. Meow... 2013/2/15 Talon Romain

Re: [ccp4bb] Sighting of Protein Crystals in Vivo?!

2013-02-15 Thread Savvas Savvides
Hi Jacob, check out Figure 1 in Natively inhibited Trypanosoma brucei cathepsin B structure determined by using an X-ray laser. Redecke L, et al. Science. 2013 Jan 11;339(6116):227-30. and In vivo protein crystallization opens new routes in structural biology. Koopmann R. Nature Methods.

Re: [ccp4bb] Sighting of Protein Crystals in Vivo?!

2013-02-15 Thread Frank von Delft
Of course, common in baculo: http://dx.doi.org/10.1038/emboj.2009.352 The EMBO Journal (2010) 29,505--514 *How baculovirus polyhedra fit square pegs into round holes to robustly package viruses* Xiaoyun Ji, Geoff Sutton, Gwyndaf Evans, Danny Axford, Robin Owen and David I Stuart On

Re: [ccp4bb] Sighting of Protein Crystals in Vivo?!

2013-02-15 Thread A. Radu Aricescu
Hi Jacob, They are not too small to mount I think, at least 20 microns long (compared to the size of surrounding cells). But what do you mean by littered? There seems to be just one cell with crystals out of say 10 expressing eGFP. And why are there only 10 or so expressing GFP out of ~200 or

Re: [ccp4bb] Sighting of Protein Crystals in Vivo?!

2013-02-15 Thread Michael Kothe
My favorite: Hum Mol Genet. 2000 Jul 22;9(12):1779-86. Link between a novel human gammaD-crystallin allele and a unique cataract phenotype explained by protein crystallography. Kmoch S, Brynda J, Asfaw B, Bezouska K, Novák P, Rezácová P, Ondrová L, Filipec M, Sedlácek J, Elleder M.

[ccp4bb] Structure Refinement

2013-02-15 Thread Muhammed bashir Khan
Dear All I have a data at 2.75A. I process it in Space group P3121, using HKL3000. Run a molrep,find three molecule in a unit cell. I am trying to refine it with phenix, the R and R-free stuck at 34 and 41 respectively. Crystal: The crystal seems multiple thin plates and I tried to freeze the

Re: [ccp4bb] Structure Refinement

2013-02-15 Thread Pavel Afonine
Hi Bashir, if you send me the data and model (directly to my email address, not the whole list), then I will have a look. Also, please note there is Phenix mailing list for Phenix specific questions. Pavel On Fri, Feb 15, 2013 at 12:35 PM, Muhammed bashir Khan

Re: [ccp4bb] Structure Refinement

2013-02-15 Thread Remy Loris
A very likely possibility (but there may be others) is merohedral twinning, which can and often does occur in this space group, and these are typical R-values you would get stuck to in case of partial merohedral twinning. Checking the log file of truncate should be informative in this respect.

Re: [ccp4bb] Sighting of Protein Crystals in Vivo?!

2013-02-15 Thread Waugh, David (NIH/NCI) [E]
I am impressed that within a matter of hours, we now have a number of references for papers describing so-called in vivo crystallization. Wow, the benefits of a good network I guess. This kind of quick feedback would be fantastic for authors who are writing review articles... Dave Waugh On

Re: [ccp4bb] Sighting of Protein Crystals in Vivo?!

2013-02-15 Thread Zhijie Li
Hi Jacob, Interesting topic. This reminds me the posters I saw on ACA 2010, on the femto-second infrared laser based instrument . That instrument utilizes the nonlinear optical properties of crystals of chiral molecules to detect very small crystalline materials from amorphous background: