[ccp4bb] arp/warp

2010-03-15 Thread Rafael Counago
Dear all, I am getting an error message when I run arp/warp using CCP4i. */"QUITTING ... ARP/wARP module stopped with an error message: RESTRAINTS *** Look for error message in the file: /home/rafael/MAD/CCP4/2_warpNtrace_build.last.log [1] 11549/* The only error message I can find on the ab

Re: [ccp4bb] Fwd: [ccp4bb] Blue color upon X-ray exposure?

2010-03-15 Thread Oganesyan, Vaheh
Protein crystals grown in Phosphate-Citrate buffer, pH 4.2 behave exactly the way Richard described: they first turn blue then fade through yellow-brown. Vaheh -Original Message- From: CCP4 bulletin board on behalf of Richard Gillilan Sent: Mon 3/15/2010 2:23 PM To: CCP4BB@JISCMAIL.

Re: [ccp4bb] how to make covalent bond between ligand and protein residue in coot?

2010-03-15 Thread Paul Emsley
lei feng wrote: I am wondering how to make covalent bond in coot, between a modified substrate and regular protien residue I can not figure out how to make the bond. That is, perhaps, because making a bond is not up to Coot - it's a "dictionary thing". Have a look here: http://www.ysb

[ccp4bb] how to make covalent bond between ligand and protein residue in coot?

2010-03-15 Thread lei feng
hello everyone I am wondering how to make covalent bond in coot, between a modified substrate and regular protien residue I can not figure out how to make the bond. Your suggestion is appreciated. Lei

[ccp4bb] Computational Cancer Metabolomics Postdoctoral Position

2010-03-15 Thread Jessica Gilmore
Computational Cancer Metabolomics Postdoctoral Position Center for the Study of Systems Biology at the Georgia Institute of Technology Postdoctoral Fellowships in the Laboratory of Professor Jeffrey Skolnick are available. Specific research areas include the Molecular and Cell Biology of

Re: [ccp4bb] Blue color upon X-ray exposure?

2010-03-15 Thread David Aragao
Hi Nukri, Since you have not mention red: enclosed are two pictures taken last week at GMCA before and after irradiation. several shots of 1s with 20 micron beam, unattenuated, 12.000 keV, GM/CA at APS (23ID-B) Protein (lipidic cubic phases): 20mM HEPES pH 6.8, 200 mM NaCl, OG, diluted in monool

Re: [ccp4bb] Blue color upon X-ray exposure?

2010-03-15 Thread David Aragao
Hi Nukri, Since you have not mention red: enclosed are two pictures taken last week at GMCA before and after irradiation. several shots of 1s with 20 micron beam, unattenuated, 12.000 keV, GM/CA at APS (23ID-B) Protein (lipidic cubic phases): 20mM HEPES pH 6.8, 200 mM NaCl, OG, diluted in monool

[ccp4bb] Fwd: [ccp4bb] Blue color upon X-ray exposure?

2010-03-15 Thread Richard Gillilan
> > I have personally noticed that the blue color only appears when the pH of the > hyperquenched solution is higher than 7 or so. I assume this is because > solvated electrons react with protons to form their conjugate base: the > hydrogen atom. The latter species is highly reactive as well,

Re: [ccp4bb] Correct MR solution

2010-03-15 Thread Lijun Liu
Bob, It seems you have got the correct solution or very close to. Though, something you described are confusing. 1) Normally for normal protein crystals, you may not get fitting well in both P222 and P212121 space groups, even if you have pseudo-translational NCS. Based on your Rs, it see

Re: [ccp4bb] Blue color upon X-ray exposure?

2010-03-15 Thread James Holton
The search terms you are looking for are "solvated electron" and "color center" (sometimes F-center). The former term is used to describe an unbound electron trapped in between a bunch of water molecules (which rotate their positive poles toward it to stabilize the species), and the latter ter

[ccp4bb] Correct MR solution

2010-03-15 Thread Bob lainer
> > Dear ccp4bbers, > > > I need some suggestions regarding structure solution of fused protein > complex. > > After repeatedly failing to obtain crystals of a 45 kDa protein (mostly > a-helical) we fused the protein of interest to another protein of known > structure which is 30 kDa is size (mostl

[ccp4bb] Postdoctoral Positions in Protein Crystallography at the MPI, Heidelberg, Germany

2010-03-15 Thread Anton Meinhart
Two POSTDOCTORAL POSITIONs to study macromolecular complexes and signaling are open at the Department of Biomolecular Mechanisms at the Max Planck Institute for Medical Research, Heidelberg. The highly interdisciplinary department focuses on understanding reaction mechanisms using crystallographic

Re: [ccp4bb] Blue color upon X-ray exposure?

2010-03-15 Thread Sanishvili, Ruslan
Hi Todd, There are many compounds that have color centers which change color as soon as they are exposed to X-rays. Some turn, blue, some pink, some yellow etc. I'm not sure which one is the chameleon in your buffer but you can bring them separately next time and we can shoot them one by one. Chee

Re: [ccp4bb] Blue color upon X-ray exposure?

2010-03-15 Thread Matthew BOWLER
Hi Todd,     I believe the blue colour is caused by free electrons produced on irradiation (the size and shape is presumably v. similar to the beam and the colour will not spread beyond 1 um if at 100K) and these will be produced both in the crystals and the cryo solutions.  I thought that it w

[ccp4bb] Regarding molprobity

2010-03-15 Thread Sanjit Roy
Hello Is there any way to calculate molprobidity score for individual amino acid residues of a protein. Thanks in advance

Re: [ccp4bb] inexpensive source of DDM

2010-03-15 Thread R. M. Garavito
Tony, As Ed said, DDM is not, nor will ever be cheap. However, the Anatrace sol-grade is primarily for the early stages of a protein's isolation and purification, but is not recommended (or intended) for crystallization or biophysical experiments. Use their purer grade for the latter.

[ccp4bb] Blue color upon X-ray exposure?

2010-03-15 Thread Todd Geders
Greetings, On a recent synchrotron trip, certain frozen samples were turning a blue upon exposure to the beam. Attached is a representative image from the crystal-centering camera. If you take snapshots down the crystal, you can make blue dots. Note that it also colors the frozen solut

[ccp4bb] mosflm Data Processing Webinar

2010-03-15 Thread Angela Criswell
Dear colleagues, I would like to draw your attention to an upcoming educational webinar that will cover data processing with mosflm. This webinar is the 3rd in the previously posted webinar series to cover X-ray diffraction data processing packages. This week's webinar, presented by Andrew L

Re: [ccp4bb] pdb file deposition

2010-03-15 Thread Eleanor Dodson
When I deposit at the EBI the deposition software moves solvent to assocoiate with a protein molecule. If that has been done, those messages would mean that the solvent is indeed unconnected to anything. It seems a bit unlikely chemically - and I would check the maps.. has something beem miss

[ccp4bb] Permanent MX Beamline scientist post at Diamond

2010-03-15 Thread Katherine McAuley
Dear all, A beamline scientist position is available to work on the tuneable MX Beamline I03 (http://www.diamond.ac.uk/Home/Beamlines/MX/I03.html) at Diamond Light Source, UK. For more information on this position, please visit http://www.diamond.ac.uk/Home/Jobs/Current/DIA0555-TH.html and for

Re: [ccp4bb] Cell metric search in pdb

2010-03-15 Thread Eleanor Dodson
Mark J. van Raaij wrote: apologies for that question - it IS there, two positions about space group search ("X-ray cell dimensions"). Can't figure out why I did not see this...looking with my ears I guess... Mark Doesnt the oca search allow you to set both? Eleanor

Re: [ccp4bb] Any simple way to scale 2 MTZ?

2010-03-15 Thread Eleanor Dodson
I think your crystallographic colleague is misled. SCALEIT simply scals two or more sets of ampiltudes to the chosen one. ( labelled FPH1 FPH2 etc scaled to FP..) It knows nothing of the contents of the asymmetric unit.. truncate uses the number of residues in the asymmetric unitr to assign a