[ccp4bb] Postdoc protein crystallographer in Greece

2007-08-30 Thread Demetres D. Leonidas
Dear all, the following is been sent on behalf of Prof. Tzartos and all inquiries should be send to him. Postdoc protein crystallographer in Greece A postdoctoral position for a protein crystallographer is immediately available at the Laboratory of Molecular Neurobiology and Immunology,

Re: [ccp4bb] Mean phase difference calculation

2007-08-30 Thread Adam Ralph
There is also a CCP4 prog that compares phase sets, phistats. Don't know if this does what Phil suggests. Adam On Wed, 29 Aug 2007, Phil Evans wrote: Kevin Does this give the correlation between two (weighted) complex Fs, which is arguably (ref Bricogne) the best measure, as it

Re: [ccp4bb] The importance of USING our validation tools

2007-08-30 Thread David Briggs
I'm going to agree with Raji's observations, and fan the flames of his point a little. I count myself as lucky that I have had access to certain people during my crystallographic training who had a good understanding of the theory behind crystallography (hopefully I have exploited this luck

[ccp4bb] How to obtain specific chain protein structures without ligand?

2007-08-30 Thread Antony Oliver
You could simply hand-edit the PDB file to remove the offending ligand. Regards, Tony. Hi, all I want to write a specific chain structures(protein). I tried PDBSET and biopython but they couldn't deal with some exceptional case. For example, some pdb files contain both protein

Re: [ccp4bb] How to obtain specific chain protein structures without ligand?

2007-08-30 Thread Clemens Vonrhein
If your PDB file conforms to standard http://www.wwpdb.org/documentation/format23/sect9.html#ATOM you could do % egrep ^CRYST|^SCALE|^ATOM your.pdb standard_residues_only.pdb You'll miss the 'non-standard' Se-MET residue 'MSE' ;-) Clemens On Thu, Aug 30, 2007 at 11:22:29PM +0900,

[ccp4bb] MSE

2007-08-30 Thread Phil Evans
flame As an aside, does anyone understand why MSE is not an amino-acid? Phil /flame On 30 Aug 2007, at 15:31, Clemens Vonrhein wrote: If your PDB file conforms to standard http://www.wwpdb.org/documentation/format23/sect9.html#ATOM you could do % egrep ^CRYST|^SCALE|^ATOM your.pdb

Re: [ccp4bb] How to obtain specific chain protein structures without ligand?

2007-08-30 Thread Paul Emsley
On Thu, Aug 30, 2007 at 05:43:35PM +0900, Hyunchul Kim wrote: Hi, all I want to write a specific chain structures(protein). I tried PDBSET and biopython but they couldn't deal with some exceptional case. For example, some pdb files contain both protein structure and ligand structure in a

Re: [ccp4bb] How to obtain specific chain protein structures without ligand?

2007-08-30 Thread Warren DeLano
Sure -- PyMOL can be used as a command-line tool to do stuff like this. pymol -qc input.pdb -d 'remove not polymer;save prot_only.pdb' -Original Message- From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf Of Hyunchul Kim Sent: Thursday, August 30, 2007 7:25 AM To:

Re: [ccp4bb] How to obtain specific chain protein structures without ligand?

2007-08-30 Thread J . Sanchez-weatherby
All you need it this pymol script for one molecule, or adapt it for more pdbs (I might have missed an aa or you may want to include non-standard ones). open mol.pdb select TRP+HIS+MET+ALA+GLY+PRO+CYS+LYS+TYR+ALA+ILE+VAL+LEU+SER+THR+ASN+ASP+GLN+GLU+PHE+ARG/ save path/mol_out.pdb,(sel01) Hope

[ccp4bb] off-topic-Heat shock protein gets precipitated

2007-08-30 Thread shivesh kumar
Dear all I am trying to purify HSP from C.trachomatis,a 57kDa protein for crystallization.The yield is very good.The problem is autodegradation and precipitation.I never reached to 1.5mg/ml concentration.There is a His-tag at C-ter.I appreciate all the suggestins regarding get rid of at least

Re: [ccp4bb] MSE

2007-08-30 Thread Marko Hyvonen
% egrep '^CRYST|^SCALE|^ATOM|^HETATM.{11}(MSE|PTR|SEP|TPO)' your.pdb standard_residues_only.pdb I think the original request was to extract particular chains, so extending the above further to select (say) chain A egrep '^CRYST|^SCALE|^ATOM.{17}A |^HETATM.{11}(MSE|PTR|SEP|TPO) A' your.pdb

Re: [ccp4bb] off-topic-Heat shock protein gets precipitated

2007-08-30 Thread Martin Hallberg
Dear Shivesh, Try some buffer screening. If you have a real-time PCR machine nearby you can easily screen 96 buffer conditions in about an hour. Check out: Ericsson et al. Analytical Biochemistry 2006 Aug;357(2):289-98 Best regards, Martin On Aug 30, 2007, at 6:06 PM, shivesh kumar wrote:

Re: [ccp4bb] MSE

2007-08-30 Thread Joe Krahn
One more comment on MSE: Does anyone know why MSE was defined without a 'delta' on the selenium? Isn't that obviously wrong? Selenium-delta should be SED , just like S-delta is SD , so it can't be left off just because selenium is not a carbon. Phil Evans wrote: flame As an aside, does anyone

Re: [ccp4bb] solving structure of which 70% is known

2007-08-30 Thread price
Hi, - I think someone already pointed out that you should try P6522. - check that it isn't really a twinned P61 or P65 with 2 per asymmetric unit - buy DNA with BrdU and some more with IdU, and/or grow your protein in SeMet - at your resolution, the more real phase info the better!

Re: [ccp4bb] MSE

2007-08-30 Thread P.Artymiuk
Phil If MSE were described with ATOM cards then rasmol and other graphics programs would display it in a sensible manner. This would be contrary to wwPDB policy which is to make coordinates C++-friendly rather than human-useable. Pete Pete Artymiuk Quoting Phil Evans [EMAIL PROTECTED]: flame

Re: [ccp4bb] Rotation function calculation from 2 patterson maps

2007-08-30 Thread Eleanor Dodson
ALMN will do this .. It does not have a GUI - Gr #!/bin/csh -f # almn \ hklin /y/people/ccp4/projects/insmon/ins_p1_1,55A-I422cell.mtz \ hklin2 /y/people/jean/Youshang/monomeric/datproc/*mtz eof CROSS 15 resol 10 3 CRYSTAL FILE 1 ORTH 1 LABIN FILE 1 F=F_P1 SIGF=SIGF_P1 CRYSTAL FILE 2

[ccp4bb] Pre - announcement for Study Weekend, 3 - 5 January 2008

2007-08-30 Thread Howard, ME (Maeri)
This is a pre-announcement for the annual CCP4 Study Weekend meeting to be held the 3rd, 4th and 5th of January 2008 at The University of Leeds, Leeds UK. Registration will start on the 10th of September via the Study Weekend website - the website is not yet live but the link will be included

[ccp4bb] CDC position available

2007-08-30 Thread Stevens, James (CDC/CCID/NCIRD)
Job Title: Molecular Virologist Employer: Centers for Disease Control and Prevention (CDC), Molecular Virology and Vaccines Branch, Influenza Division; Atlanta, GA Date: 30 August 2007 Job Description: The Molecular Virology and Vaccines Branch is recruiting outstanding scientists to join

Re: [ccp4bb] MSE

2007-08-30 Thread Charlie Bond
Kim Henrick wrote: A standard amino acid is a gene product with a specific t-RNA. Isn't it arguable that Met-tRNA is no more specific for S-Met than for Se-Met, it's just a matter of what the organism has been eating? Cheers, Charlie -- Charlie Bond Professorial Fellow University of Western