Re: [ccp4bb] How to convert file format from CNS to CCP4

2013-03-20 Thread Ganesh Natrajan
Dear Wei, There is a CCP4 program called Convert to/modify/extend MTZ which you can use to convert various file types (notably SHELX, CNS/XPLOR, mmCIF, MULTAN and TNT) to the MTZ format. Look for it in the Reflection Data Utilities module.

Re: [ccp4bb] first use of synchrotron radiation in PX

2013-03-13 Thread Ganesh Natrajan
Nothing prescient about that. The MAD concept was first proposed by Herzberg and Lau in 1967, much before sycnhrotrons were used for protein crystallography. Herzenberg, A. Lau, H. S. M. (1967) Acta. Crystallogr. 22, 24-28. http://scripts.iucr.org/cgi-bin/paper?S0365110X6740 The PNAS

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] protein crystals or salt crystals

2013-02-11 Thread Ganesh Natrajan
Dear Amro, What you could try is this. Make a solution of 0.5 % (w/v) commassie brilliant blue in 10% (v/v) ethanol in water. Pipet 1 ul of this into your drop and close the cover slip. If the crystals are protein, they should turn blue after some time (typically 30 mins). Salt crystals will

Re: [ccp4bb] need some suggestions for crystallization

2013-02-04 Thread Ganesh Natrajan
Hi David, You could try the Glucose Isomerase supplied by Hampton. It crystallizes under a number of conditions, details of which you can find in their manual. http://hamptonresearch.com/product_detail.aspx?cid=28sid=56pid=56 Ganesh Le 04/02/13 17:03, David Roberts a écrit : So, I know I

Re: [ccp4bb] refmac5 vs phenix refine mixed up

2013-01-24 Thread Ganesh Natrajan
Dear Rajesh, In addition to the R/Rfree, you also need to look at issues like stereochemistry, bad contacts, clashes, the general fit into density, unmodelled ligands/waters, Ramachandran outliers, correct side chain rotamers etc etc. I would advice you to spend (a lot of) time visually

Re: [ccp4bb] Binding constants/kinetics for crystallisation

2012-12-07 Thread Ganesh Natrajan
Dear Roger, In my humble opinion, the qualitative knowledge that the complex actually forms (established through pull down assays, gel filtration etc) is probably far more important than the Kd values in solution. In any case, the crystallization is done at very high concentrations, far

Re: [ccp4bb] vitrification vs freezing

2012-11-16 Thread Ganesh Natrajan
Hi, Maybe we could just state the obvious, ie, that the crystals were 'Cryo-preserved' in liquid N2. Cheers Ganesh Le 16/11/12 16:27, Enrico Stura a écrit : As a referee I also dislike the word freezing but only if improperly used: The crystals were frozen in LN2 is not acceptable

Re: [ccp4bb] off topic: oligomer detection

2012-11-14 Thread Ganesh Natrajan
Dear Careina, Could you tell what reason you have to believe that your protein is oligomerising? If your protein is forming oligomers, you should be able to detect them using crosslinking or Native PAGE. Do you have access to an analytical ultracentrifuge? cheers Ganesh Le 14/11/12

Re: [ccp4bb] diffraction protein or salt

2012-11-13 Thread Ganesh Natrajan
Dear George, Le 13/11/12 11:17, George a écrit : Dear colleagues, There are some crystallographers with (much) more experience than me. I ‘ve attached few diffraction images which are not (in my opinion) typical salt but not typical protein either. Please let me know you suggestions.

Re: [ccp4bb] diffraction protein or salt

2012-11-13 Thread Ganesh Natrajan
Hi, First I'm sorry for my blank message earlier. Doesn't this depend on the oscillation angle? If those images were collected using 0 to 1° oscillations, I would assume he has a badly diffracting protein crystal. Ganesh Le 13/11/12 11:34, Tim Gruene a écrit : -BEGIN PGP SIGNED

Re: [ccp4bb] diffraction protein or salt

2012-11-13 Thread Ganesh Natrajan
13, 2012, at 12:40 , Ganesh Natrajan ganesh.natra...@ibs.fr mailto:ganesh.natra...@ibs.fr wrote: Hi, First I'm sorry for my blank message earlier. Doesn't this depend on the oscillation angle? If those images were collected using 0 to 1° oscillations, I would assume he has a badly

Re: [ccp4bb] usefulness of cacodylate?

2012-11-09 Thread Ganesh Natrajan
Hi, I guess Cacodylate is safe as long as you don't come into direct contact with it, or dispose it off in a careless fashion. Aren't there substances in biochemical labs which are a equally if not more harmful, like acryamide or Ethidium Bromide, for instance? But I agree that it should be

Re: [ccp4bb] vector and scalars

2010-10-15 Thread Ganesh Natrajan
Douglas, The elements of a 'vector space' are not 'vectors' in the physical sense. The correct Wikipedia page is this one http://en.wikipedia.org/wiki/Euclidean_vector Ganesh On Fri, 15 Oct 2010 11:20:04 -0400, Douglas Theobald dtheob...@brandeis.edu wrote: As usual, the Omniscient

Re: [ccp4bb] vector and scalars

2010-10-14 Thread Ganesh Natrajan
The definition of a vector as being something that has 'magnitude' and 'direction' is actually incorrect. If that were to be the case, a quantity like electric current would be a vector and not a scalar. Electric current is a scalar. A vector is something that transforms like the coordinate

Re: [ccp4bb] vector and scalars

2010-10-14 Thread Ganesh Natrajan
circumstances) as vectors. Checking out of semantics hotel, Ed. On Thu, 2010-10-14 at 16:47 +0200, Ganesh Natrajan wrote: The definition of a vector as being something that has 'magnitude' and 'direction' is actually incorrect. If that were to be the case, a quantity like electric current

Re: [ccp4bb] How to show bonds between ligands and metal which are around 1.8-2.0 Ao far away, in pymol..??

2010-04-16 Thread Ganesh Natrajan
On Fri, 16 Apr 2010 14:31:02 +0530, Hussain Bhukyagps wrote: Hi! their is no connection between the metal and ligand in my pdb.. how can i generate bonds between them using pymol..?? by the way the distance between ligands and metal is 1.8-2.0 Ao...?? Hussain Send free SMS to your

Re: [ccp4bb] How to show bonds between ligands and metal which are around 1.8-2.0 Ao far away, in pymol..??

2010-04-16 Thread Ganesh Natrajan
I am sorry for sending that blank email earlier. Hussain, A good way to do that is to use the pymol distance measuring wizard. It draws a dotted line between the atoms, and writes out the distance in numbers. You can hide the numbers and leave the dotted line behind. ganesh On Fri, 16

Re: [ccp4bb] TCEP effect on protein

2010-03-26 Thread Ganesh Natrajan
Hi Megha, The two peaks on the HPLC indicate that your protein is existing in a monomer-dimer equilibrium in solution. The dimerisation is most probably caused by disulphide bridges. The use of TCEP is breaking those disulphides and that is causing the equilibrium to move towards the monomeric

Re: [ccp4bb] Question about mathematical modeling of membranes, pores and transporters

2010-03-22 Thread Ganesh Natrajan
dear Partha, You could try looking up the biomodels database ( http://www.ebi.ac.uk/biomodels-main/). There must be several mathematical models in there that may be of use to you. regards Ganesh ** Blow, blow, thou winter wind Thou art not so unkind

Re: [ccp4bb] how to improve resolution

2010-02-04 Thread Ganesh Natrajan
Hi Rui, In addition to what Fred has advised, you could also try varying other parameters like temperature and protein concentration. 32 % is a very high concentration of precipitant. Maybe you could try using a bigger PEG (like PEG 8000), at a lower concentration. It worked for me once.

Re: [ccp4bb] question on the effect of a fire alarm on crystallization

2010-01-22 Thread Ganesh Natrajan
Hi , Maybe the lower frequency of the earthquake vibrations or the handling helped your crystals nucleate. I would assume that even the resonance frequency of the linbro plates are low, and may cause disturbances in them. However, fire alarm systems usually are of a much higher frequency

Re: [ccp4bb] FW: pdb-l: Retraction of 12 Structures....

2009-12-11 Thread Ganesh Natrajan
Hi Fred, It could also be that the high impact factor of these journals, and their 'tabloid' character ensures that they are read by more people than other journals. So any bad data or fraud that gets published in Nature, Cell or Science is more likely to get noticed and talked about, than