Re: [ccp4bb] Refmac TLS plus experimental phase refinement failed

2010-10-12 Thread Christian Roth
Hi , i just tried the extra information because I had a serious overfitting of my model. Roughly 10 % difference for 1.9 Ang. resolution and experimantal phasing. I thought maybe the extra information and the adjustment of the weighting parameters helps me to figure this out. A refinement

[ccp4bb] which Linux workstation for crystallography to buy?

2010-10-12 Thread Benini Stefano (P)
Dear All, I need to buy a Linux workstation to run crystallographic software and graphics like ccp4, mosflm, coot., etc., Could you please suggest me a good combination of hardware and which linux operating system to install (ubuntu?)? I can spend about 1500€ Technology evolves so fast

Re: [ccp4bb] which Linux workstation for crystallography to buy?

2010-10-12 Thread Tim Gruene
Dear Stefano, we recently purchased several Precision T1500 from Dell. They contain an Intel Core i7-870 CPU, NVIDIA Quadro FX580, 4GB RAM and 250GB disk space. They cost about 600-700EUR (prices got up for the second order, maybe because Christmas approaches). It was installed with Debian

Re: [ccp4bb] which Linux workstation for crystallography to buy?

2010-10-12 Thread Vellieux Frederic
Hi, Frankly, any vendor or assembler of PC's will do. Things to make sure to have on your PC: an NVIDIA graphics board in order to get nice graphics (their Linux drivers are fine; I don't know their current range of boards, here we buy middle-range boards, not the cheapest ones that are

[ccp4bb] I really need a file(such as .pdb) contains pseudo tanslation

2010-10-12 Thread Ting-Wei Jiang
Dear all For a particular purpose, I have to use a file contains pseudo translation. All my trials were got from PDB but there's still no trans vector was detected using molrep-selfrotation. Or some structures on PDB don't provide the structure factor file which is for converting to MTZ file.(I

Re: [ccp4bb] I really need a file(such as .pdb) contains pseudo tanslation

2010-10-12 Thread Eleanor Dodson
Well - here is one example, but there will be many more Try 3pva.pdb As for this problem: (I also can't convert mmCIF to MTZ using cif2mtz) Can you give an example? That should be fixable.. Eleanor On 10/12/2010 10:19 AM, Ting-Wei Jiang wrote: Dear all For a particular purpose, I have to

Re: [ccp4bb] which Linux workstation for crystallography to buy?

2010-10-12 Thread Paul Smith
Stefano, I second the previous posts.  Essential is a solid NVIDIA graphics card - quadro or geforce and not something low end.  Vendors don't matter so much, we use both Dell and Hp and both are fine (essentially the same hardware inside). Also, linux version doesn't matter.  We use both Suse

Re: [ccp4bb] Lousy diffraction at home but fantastic at the synchrotron?

2010-10-12 Thread James Holton
There are a few things that synchrotron beamlines generally do better than home sources, but the most important are flux, collimation and absorption. Flux is in photons/s and simply scales down the amount of time it takes to get a given amount of photons onto the crystal. Contrary to popular

Re: [ccp4bb] I really need a file(such as .pdb) contains pseudo tanslation

2010-10-12 Thread Gerard DVD Kleywegt
For an older paper with several examples, see: Acta Cryst. (1993). D49, 505-512 [ doi:10.1107/S0907444993003737 ], Orientation of non-crystallographic symmetry axes in protein crystals, X. Wang and J. Janin My favourite example is 1cel: pdbe.org/1cel and pdbe.org/download/1cel (see:

[ccp4bb] CCP4i has no longer control of the current database error

2010-10-12 Thread Jyotica Batra
Dear All I'm trying to run program (any) on CCP4i and there is an error message: This instance of CCP4i no longer has control of the current database. This is probably because another CCP4i is running and has taken control of the database over from this one. It is unsafe under these

[ccp4bb] New Free Molecular Graphics and Presentation Software

2010-10-12 Thread Andrew Orry
Dear All, I would like to let you know that we have added many new features to the free ICM-Browser ( http://www.molsoft.com/icm_browser.html ) that will be useful for the crystallography community. The new free version of ICM-Browser and the ActiveICM plugin contains enhancements which allow

[ccp4bb] Need suggestions for protein: ligand ratio for co-crystallization

2010-10-12 Thread lei feng
Hello everyone first I want to thank you guys in advance. I am trying to co-crystallize a 12 KDa protein with a 2 KDa peptide. The biochemistry studies showed the binding should be 1:1 . but the binding is not very strong ( Kd is around 20-40 uM). I am wondering, is there any bad effect of

Re: [ccp4bb] Lousy diffraction at home but fantastic at the synchrotron?

2010-10-12 Thread Gunnar Olovsson
Thank you James for a very interesting informative discussion on the subject. - Gunnar Gunnar Olovsson gun...@byron.biochem.ubc.ca University of British Columbia Vancouver, Canada On Tue, Oct 12, 2010 at 9:04 AM, James Holton jmhol...@lbl.gov wrote: There are a few things