Re: [ccp4bb] asking for a reference for cacodylate decomposition in protein crystals upon X-ray exposure

2012-08-02 Thread Frank von Delft
Hi Tanya - did you read the next message in the thread you posted? It answers the question, even if somewhat succinctly: http://www.proteincrystallography.org/ccp4bb/message23692.html The April 2011 issue of Journal of Synchrotron Radiation has the proceedings from the 2010 Radiation Damage wo

Re: [ccp4bb] MR with Phaser

2012-08-02 Thread Qixu Cai
C222 means 2 possible space groups C222 and C2221. P222 means 8 possible space groups. ps: I don't understand the C2221A and C222A listed by phaser when I chose the "alternative space groups (listed)" option in C222 space group, because when I chose "all alternative space group", only C222 and C22

Re: [ccp4bb] MR with Phaser

2012-08-02 Thread Roger Rowlett
A few thoughts: 1. Search for all possible space groups (e.g., P2 and P21 in this case). Be happy it isn't C222, which means 8 possible combinations of screw axes to search! As mentioned already, P21 is far more common than P2. I think P21 is one of the most common space groups in pro

Re: [ccp4bb] asking for a reference for cacodylate decomposition in protein crystals upon X-ray exposure

2012-08-02 Thread David Schuller
I do not have the reference you are seeking, but I have seen cacodylate-containing xtals diffract to better than 1.2 and hold up very well. Also, arsenic has an anomalous signal which may be exploited for phasing, peak ~ 1.04 A. On 07/29/12 18:53, Tatyana Sysoeva wrote: Hi! I heard a couple

Re: [ccp4bb] Crystallization Robots

2012-08-02 Thread Roger Rowlett
We have a Crystal Gryphon and it works fine for sitting drop plates. We usually set 200+200 nL drops for screens, but it can of course dispense much larger volumes if required. It's affordable and easy to maintain, not much in the way of consumables required. The software is very easy to use, and p

Re: [ccp4bb] Enhancing Crystal Quality

2012-08-02 Thread Roger Rowlett
Mitegen makes a nice little product that is a plastic tube that will slide over one of their magnetic cap/loops. If you put some well solution in the tube and seal the base with apiezon, you can collect quite a bit of data on the loop mounted crystal before it dries out. Cheers, _

Re: [ccp4bb] Enhancing Crystal Quality

2012-08-02 Thread Yi-Liang Liu
Hi Herman and other CCP3BBers, Thanks for your suggestions. I didn't see any cracks in the crystal drops initially. I will certainly try to shot crystals under room temperature and see what happens. Does the plastic loops fit into the cryo stands Molecular Dimension sells? LUcas On Aug 2, 2012

Re: [ccp4bb] space group and multiplicity

2012-08-02 Thread Pavel Afonine
Hi Ian, just wanted to mention that the tool is written by Ralf. I guess references are: Acta Cryst. (1999). A55, 383-395 Algorithms for deriving crystallographic space-group information R. W. Grosse-Kunstleve Acta Cryst. (2002). A58, 60-65 Algorithms for deriving crystallographic space-group in

Re: [ccp4bb] Protein-Protein Interactions

2012-08-02 Thread Francisco Hernandez-Guzman
Hi Lorenzo, I forgot to add that any experimental data that you can provide to guide the modeling is highly recommended and often necessary to validate your predictions. Modeling can be quite useful but you should be aware of its strengths and weaknesses. Cheers, Francisco From: CCP4 bulleti

Re: [ccp4bb] Protein-Protein Interactions

2012-08-02 Thread Francisco Hernandez-Guzman
Hi Lorenzo, If the structure for your receptor is unknown, then you can use Homology Modeling methods to get a rough idea of the structure, MODELLER is a well know tool for this (http://salilab.org/modeller/). Of course depending on your % similarity to the template, the higher the % similarity

Re: [ccp4bb] space group and multiplicity

2012-08-02 Thread Ian Tickle
Also I see it works on all settings, not just the limited set of standard symbols, doesn't need spaces in the names (which are redundant anyway), and uses the correct xHM symbols (such as R32:r). It also accepts the PDB-only symbols H3 & H32. Well done Pavel - Like + :). Cheers -- Ian On 2 Augu

Re: [ccp4bb] space group and multiplicity

2012-08-02 Thread Pavel Afonine
Hi, cctbx Explore symmetry will do this and lot more: http://cci.lbl.gov/cctbx/explore_symmetry.html Pavel On Thu, Aug 2, 2012 at 1:37 AM, Careina Edgooms wrote: > Dear ccp4 > > I ask a very fundamental question because I have not had formal training > in this and I would like to understand. >

Re: [ccp4bb] space group and multiplicity

2012-08-02 Thread Bernhard Rupp
The space group decoder does exactly these steps and lists additional useful information. http://www.ruppweb.org/new_comp/spacegroup_decoder.htm Other examples including unit cell packing in C2 are in BMC chapter 5. Best, BR From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On B

Re: [ccp4bb] space group and multiplicity

2012-08-02 Thread Edwin Pozharski
On 08/02/2012 04:37 AM, Careina Edgooms wrote: Dear ccp4 I ask a very fundamental question because I have not had formal training in this and I would like to understand. How can I obtain the multiplicity (z) from the space group? So for example if the space group is P222 how do I know that th

[ccp4bb] CALL FOR PROPOSALS FOR ESRF BEAM TIME WITH ONLINE MICROSPEC

2012-08-02 Thread David Flot
*CALL FOR PROPOSALS FOR ESRF BEAM TIME WITH ONLINE MICROSPEC*Proposal Deadline *4th September 2012* There will be beam time available at the ESRF for MX data collection with a setup that allows online monitoring of UV/VIS absorbance or fluorescence spectral changes of the crystal during the X-

Re: [ccp4bb] Process multiple data sets

2012-08-02 Thread Uma Ratu
Hi, Micheal: Thank you for your comments. I am getting to know where is the problem. Sorry that I did not give the information of my datasets in details. Here are the answears of the some of the concerns: > 1) putative space group? P2 or P21. > 2) observed resolution 50 - 1.5 A > 3) how big w

Re: [ccp4bb] Crystallization Robots

2012-08-02 Thread Jon Agirre
Dear Sam, I spent quite some time trying to get up and running a HT LCP setup in the past years, and all I can say is that TTP has successfully automated in its Mosquito LCP all the homemade workarounds I employed back then. For instance, they tackle the dehydration problem by covering the drop wi

[ccp4bb] Crystallization Robots

2012-08-02 Thread Sam Jimmeson
Hello ccp4BBers, Our lab is thinking about trying to purchase a crystallization robot. We need to be able to do LCP in addition to sitting drop experiments. Does anyone have experience with the NT8 robot from formulatrix? The other two robots I am aware of are the LCP Mosquito from TTP and the

[ccp4bb] Protein-Protein Interactions

2012-08-02 Thread Dr. Lorenzo Finci
Dear Colleagues, I have a question for all of you bioinformatics oriented structural biologists: How do I predict the sites of protein-protein interactions between two receptors that have been proven to interact biochemically but lack specific details regarding proximity. This is not a straigh

Re: [ccp4bb] Process multiple data sets

2012-08-02 Thread R. M. Garavito
Uma, Before this discussion goes much further, you need to provide more details: 1) putative space group? 2) observed resolution and diffraction anisotropy? 3) how big was the crystal and what was its shape? Was the crystal split? 4) were the data sets taken at different points on the crystal?

Re: [ccp4bb] Process multiple data sets

2012-08-02 Thread Uma Ratu
Dear All: Thank you very for your comments and advices. ' I am getting to know why are the problems. And will try again. I appreciate you all for your inputs regards Uma On Thu, Aug 2, 2012 at 4:11 AM, Phil Evans wrote: > An earlier post said the point-group is P2, and these reported cells d

[ccp4bb] REGISTER NOW: Murnau Conference 2012 on Structural Biology of Molecular Transport

2012-08-02 Thread Christine Bentz
Dear colleagues, this is to remind you that the Murnau Conference 2012 on Structural Biology of Molecular Transport will be taking place from 17-20 October. Online registration is OPEN (http://www.murnauconference.de/2012/registration.html). We would be delighted to meet you at the conference.

Re: [ccp4bb] space group and multiplicity

2012-08-02 Thread Peter Moody
I don't want to confuse things further, but as a PS to Ian's answer that clearly tells you how to get Z.. You should be aware that a crystal might also have non-crystallographic symmetry. Ian's answer is right for Z, but as you also mentioned monomers I thought I should mention that if the a.u.

Re: [ccp4bb] space group and multiplicity

2012-08-02 Thread Ian Tickle
Hi Careina The obvious answer is to look it up in International Tables vol. A. If you don't have access to that you can look up the text file $CLIBD/syminfo.lib in the CCP4 distribution and work it out from there. Fpr a given space group you need to count the number of 'symop' lines. That's the

[ccp4bb] space group and multiplicity

2012-08-02 Thread Careina Edgooms
Dear ccp4 I ask a very fundamental question because I have not had formal training in this and I would like to understand.  How can I obtain the multiplicity (z) from the space group? So for example if the space group is P222 how do I know that there are 4 monomers in the unit cell? Or if it is

Re: [ccp4bb] Process multiple data sets

2012-08-02 Thread Phil Evans
An earlier post said the point-group is P2, and these reported cells do not quote the beta angles: what are these angles?. In the monoclinic system it is possible to have two closely-similar alternative cells in certain special cases, and if the crystals have been indexed differently this could

Re: [ccp4bb] Enhancing Crystal Quality

2012-08-02 Thread Herman . Schreuder
Hi Lucas, The funky diffraction pattern is most likely due to a cracked crystal, resulting in a mixture of slightly differently aligned diffraction patterns. Were the cracks there before you added the cryprotectant? If not, the cryoprotectant is definitively to blame. As has mentioned before, you