Re: [ccp4bb] anisotropic displacement parameter matrix shelxl

2007-07-09 Thread Ralf W. Grosse-Kunstleve
> On the handling of atomic anisotropic displacement > parameters > R. W. Grosse-Kunstleve* and P. D. Adams > J. Appl. Cryst. (2002). 35, 477-480 > > to look up the above relationship. In the paper it is mentioned that > > |Ucart - (lambda)I|=0 > > is solved using Cardan's formula. After the paper

Re: [ccp4bb] Help with reducing crystal mosaicity

2007-07-09 Thread Juergen Bosch
Hi Mary, not sure if you received this suggestion already. Despite the low resolution diffraction 4-5 A as you report, try mounting smaller crystals and see how well they perform. Very often our crystals had a better freezing experience when they were small, even if sufficient cryo protectant

[ccp4bb] Proper Reference for Phil Evans Program POINTLESS

2007-07-09 Thread Page, Rebecca
CCP4ers: What is the correct reference for Phil Evans Program POINTLESS? Thanks for your help! Rebecca

Re: [ccp4bb] Help with reducing crystal mosaicity

2007-07-09 Thread Tim Grune
On Tuesday 10 July 2007 09:16, Mary Fitzgerald wrote: > If that doesn't work maybe, I'll try seeding at lower MPD > concentrations or pressure freezing. > > Thanks again, > Mary With such a high MPD condition I would probably first try micro-seeding at 25-35% MPD before doing anything else. It so

Re: [ccp4bb] Help with reducing crystal mosaicity

2007-07-09 Thread Mary Fitzgerald
Wow, thanks. I'm going to try to answer most of the questions I've received in one message as I'm overwhelmed by the quick multitude of responses. As I stated earlier, I haven't collected any room temperature data, yet. So, I don't know the unfrozen mosaicity. It is very possible that the cry

Re: [ccp4bb] Help with reducing crystal mosaicity

2007-07-09 Thread Raji Edayathumangalam
Hi Mary, What final percent MPD do you have prior to flashcooling? Karolin Luger (and perhaps others) found that the final percent MPD had a significant effect on crystal mosaicity and final diffraction limit for nucleosome crystals. For example, if the crystals are left in mother liquor con

Re: [ccp4bb] Help with reducing crystal mosaicity

2007-07-09 Thread David J. Schuller
Here's a method that has had some success in reducing mosaicity, either with or without cryoprotectant: Chae Un Kim, Raphael Kapfer and Sol M. Gruner (2005), High Pressure Cooling of Protein Crystals without Cryoprotectants, ActaCryst. D61, 881-890 This method may be available at a synchrotron ne

Re: [ccp4bb] Help with reducing crystal mosaicity

2007-07-09 Thread Jim Pflugrath
What is the mosaicity of the unfrozen crystal? Jim -Original Message- From: Mary Fitzgerald <[EMAIL PROTECTED]> Date: Mon, 9 Jul 2007 18:05:10 To:CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Help with reducing crystal mosaicity Help please! I'm looking for some new ideas. I have cr

[ccp4bb] Help with reducing crystal mosaicity

2007-07-09 Thread Mary Fitzgerald
Help please! I'm looking for some new ideas. I have crystals that come out of a sitting drop with a mixture of sodium cacodylate at pH 6.5, magnesium acetate and MPD for the well solution. The MPD concentration is sufficient to act as a cryoprotectant. Currently, I directly freeze these crysta

[ccp4bb] protein contacts

2007-07-09 Thread huyuan
Dear all, I'm wondering anyone can recommend some programs or servers to evaluate protein-protein contacts. I'm currently have a homogeneous tetramer. However, the protein exists as a dimer in solution. I'm thinking where to cut the line to generate a dimer from the available structure.

[ccp4bb] Postdoctoral Positions

2007-07-09 Thread Rachelle Gaudet
Postdoctoral Positions -- Gaudet Lab -- Harvard University Postdoctoral positions are available in the Gaudet laboratory within the Department of Molecular and Cellular Biology at Harvard University. We use a combination of X-ray crystallography, biochemistry and functional assays

[ccp4bb] restrained refinement in Refmac

2007-07-09 Thread JINJIN ZHANG
Hello all, I'm working on a protein-DNA complex. My protein is a trimer and the crystal has 3 trimers in an AU. I used a pdb file including three subunits as a search model when I did molecular replacement in CCP4. I did a rigid body refinement in Recfmac the R-factor and R-free did not go d

Re: [ccp4bb] Spam: Spam: [ccp4bb] looking for test data

2007-07-09 Thread Serge Cohen
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Hello Fred; You might be interested in looking at http://xtal.nki.nl/Depot , and more precisely at http://xtal.nki.nl/cgi-bin/WebObjects/Depot.woa/wa/ tools#qualifiers You'll see that indeed you can query the DB upon specific criteria (named s

Re: [ccp4bb] looking for test data

2007-07-09 Thread Winter, G (Graeme)
Hi Fred, Were I you I would take a look at the archive from the JCSG: http://www.jcsg.org Most of the structures are around 50% solvent but I would guess that there are a few which are much higher... I am sure I have come across one or two... The advantage of this source is that almost all of th

[ccp4bb] looking for test data

2007-07-09 Thread Fred. Vellieux
Dear CCP4BB subscribers, I am looking for some data to run some tests of methods. I am interested in the treatment of solvent regions, first during structure solution by experimental methods (MIRAS, MIR, MAD, SIRAS etc). For these tests, I need to access experimental data (Fobs, experimental pha

[ccp4bb] restraints for 2`-deoxyuridine in Refmac

2007-07-09 Thread Kristina Lakomek
Dear all, I am currently refining the structure of a protein-DNA complex using Refmac. However, one DNA strand of the dsDNA contains one unusual nucleotide, namely 2`-deoxyuridine ("Ud") which is not defined in the standard Refmac library. How can I tell Refmac to refine the modified nucleotide "

[ccp4bb] Crystallographic Course at the EMBL Hamburg

2007-07-09 Thread Victor Lamzin
We would like to announce the Practical Course on Training in methods for Macromolecular Crystallography M2M-7: From Measurement to Model. The course will take place at the EMBL Hamburg Outstation on the DESY synchrotron site in Hamburg on: Wednesday November 21st - Wednesday November 28th, 20