Re: [ccp4bb] Unexplained density near cobalt

2011-07-07 Thread Rob Meijers
Are the imidazole rings of the histidines distorted? If they are, it could be water/hydroxide. If not, it is probably a cobalt ion side show. Cheers, Rob Meijers EMBL Hamburg --- On Thu, 7/7/11, Artem Evdokimov wrote: From: Artem Evdokimov Subject: Re: [ccp4bb] Unexplained density near cobal

Re: [ccp4bb] Potential Space Group Issue

2011-07-07 Thread Frederic VELLIEUX
Well you could have a monoclinic space group with beta = 90....0001, which for everyone would mean 90.0 degrees. You could also have beta = exactly 90 by pure chance. Normally the R-sym values should tell you which of the two possibilities is the correct one. If you obtain (an example) R-sy

[ccp4bb] Potential Space Group Issue

2011-07-07 Thread Raji Edayathumangalam
Hello Everyone, I have a 3.1 Ang dataset for which I'd like to get to the bottom of what the correct space group is. The current unit cell in p212121 is 98.123 101.095 211.20190.000 90.00090.000 I fed the reflection data into Xtriage to look for twinning and pseudotranslational NCS an

Re: [ccp4bb] Unexplained density near cobalt

2011-07-07 Thread Artem Evdokimov
Could be a hexacoordinated cobalt with a water molecule (or a hydroxyl ion) depending on the chemical environment... Artem On Thu, Jul 7, 2011 at 10:07 AM, Machius, Mischa Christian < mach...@med.unc.edu> wrote: > Y'all, > > I was wondering if anyone had any thoughts about a feature we observe w

[ccp4bb] PDB40 - Celebrating the 40th birthday of the PDB

2011-07-07 Thread Gerard DVD Kleywegt
The Worldwide Protein Data Bank (wwPDB; wwpdb.org) is organising a scientific symposium in Cold Spring Harbor this autumn to celebrate the 40th anniversary of the inception of the PDB and the many scientific contributions it archives. The meeting ("PDB40") will kick off with an evening receptio

Re: [ccp4bb] Unexplained density near cobalt

2011-07-07 Thread Arthur Glasfeld
We have a manganese binding protein that binds two Mn ions in a binuclear complex. It turns out that one of the metal ions can move about 2.0 Å depending on crystallization & data collection conditions (check out PDB files 1ON1 and 2F5D for the alternate conformations). In some instances we co

Re: [ccp4bb] Unexplained density near cobalt

2011-07-07 Thread Jens Preben Morth
hey Mischa I would guess that is a split cobalt/metal site occupancy 0.1 and 0.9 or something like that. If you calculate an anomalous difference map you may be able to confirm/reject that suggestion, depending on the strength of the anomalous signal. cheers Preben On 07.07.2011, at 17:07,

[ccp4bb] Postdoctoral Research Associate in X-ray and neuron protein crystallography

2011-07-07 Thread Leighton Coates
Postdoctoral Research Associate in X-ray and neuron protein crystallography at Oak Ridge National Laboratory, USA Reference Code ORNL11-93-NSSD Eligibility Requirements Degree: Doctoral Degree received within 60 months or currently pursuing. Description The main research objective of this projec

Re: [ccp4bb] how to distinguish between phase separation, spherulite, and microcrystalline?

2011-07-07 Thread Pius Padayatti
jobey, the last two are kind of phase separation. In some cases the oil like droplets are more in number througout the drop. First two are microcrystalline but the second one is more looks like made from protein precipitate. hope this helps if needed please refer to Terese Bergfors website at her

Re: [ccp4bb] How to evaluate Fourier transform ripples

2011-07-07 Thread Bernhard Rupp
There is a relatively instructive figure to what Colin describes available from the gallery: http://www.ruppweb.org/garland/gallery/Ch9/pages/Biomolecular_Crystallography_Fig_9-05_PART1.htm For B=10, at 2.5 cutoff, ripples expected; for B=100 and 2.5 A, no ripples expected. One can also generate w

Re: [ccp4bb] How to evaluate Fourier transform ripples

2011-07-07 Thread Colin Nave
Dear Thierry (and others) Perhaps a bit confusing to say "a sharp feature such as an heavy atom". Heavy atoms are, well, heavy (lots of electrons) rather than sharp. Any ripples around them in a Fourier truncated map could swamp the lighter atoms nearby. If Zbyszek's criteria A (and his other c

Re: [ccp4bb] How to delete loops from Protein for crystallization

2011-07-07 Thread Flip Hoedemaeker
Hi Obayed, I would start with doing some limited proteolysis with a few different proteases followed by Mass Spec analysis of the fragments to identify loops that are readily cut. There is lots of info and published protocols, see e.g. http://biowww.net/protocols/proteomics/mass_spectrometry/

Re: [ccp4bb] Map Using Both Bijvoet and Dispersive Differences with Model Phases

2011-07-07 Thread George M. Sheldrick
I forgot to say in my email about the program AnoDe that of course it also uses the FA values from the SHELXC output file name_fa.hkl as the amplitudes for the 'heavy atom map' with phases (native-alpha). This procedure is remarkably simple and effective. George On Thu, Jul 07, 2011 at 09:46:37A

Re: [ccp4bb] Map Using Both Bijvoet and Dispersive Differences with Model Phases

2011-07-07 Thread George M. Sheldrick
Dear Jacob, Andrea Thorn and I will be demonstrating such a program (called AnoDe) at the Software Fayre at the IUCr Meeting in Madrid and it is already available from my beta-test site on email request. AnoDe requires only two input files: a PDB file of the refined structure and the name_fa.hkl f