[ccp4bb] generate Hendrickson Lattman coefficients

Dear all, I would like to generate HL coefficients to an mtz file I get from Phaser after Molecular replacement. Does anyone know how to? also, does anyone know how to within Phenix? Best Almu -- Almudena Ponce-Salvatierra Macromolecular crystallography and Nucleic acid chemistry Max Planck

[ccp4bb] Large conformational change upon phosphorylation

Dear all, I am looking for proteins which undergo large conformational changes (more than 5 A RMSD) upon phosphorylation. A reference to structures or biochemical/biophysical experiments on such proteins will be very helpful. Thanking you -- Debayan Dey

[ccp4bb] Phaser segmentation fault (core dump)

Hello Everyone, I'm trying to using Phaser to perform molecular replacement, however each time I run my input script Phaser ends with a segmentation fault. Here is the error phaser0.inp: line 29: 1414 Segmentation fault (core dumped) phaser EOF My input script can be found here:

Re: [ccp4bb] generate Hendrickson Lattman coefficients

Hi Almudena, also, does anyone know how to within Phenix? that's the tool that should do it: http://www.phenix-online.org/documentation/reciprocal_space_arrays.htm Note there is a corresponding utility in the GUI (if I recall correctly under Reflection tools). Pavel

Re: [ccp4bb] generate Hendrickson Lattman coefficients

Thanks a lot!!! I also managed with ccp4/reflection data utilities/convert FoM to/from HL Best wishes Almudena 2014-03-24 15:22 GMT+01:00 Pavel Afonine pafon...@gmail.com: Hi Almudena, also, does anyone know how to within Phenix? that's the tool that should do it:

[ccp4bb] Announcement: EMBO Practical Course on Protein Expression, Purification and Characterization (PEPC9)

Dear all, we are pleased to announce that applications are open for the EMBO Practical Course Protein expression, purification and characterization/crystallization (PEPC9), which will be held at EMBL Hamburg from the 8th of September until the 16th of September 2014. This is an extensive

Re: [ccp4bb] pairwise CCano - SUMMARY

-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear all, I received three responses to my Email, those two you saw on the BB and one from Clemens Vonrhein who pointed me at the program 'check_indexing' from the AutoBuster Suite. I tried both pointless and check_indexing, and both work equally

[ccp4bb] small molecule crystallography

Dear all, I've been approached by a materials student with a petri dish full of big, sturdy, salty, yellow crystals. He claims I have the best kit for single-crystal diffraction on campus. I would very much appreciate advice on how to deal with this, anything in the range from won't work

Re: [ccp4bb] small molecule crystallography

Hi Andreas - My two cents, from having tried this a couple of times on small molecule crystals that crossed my path: - You can get an answer using only standard macromolecular crystallography programs. It may not be up to the standards of the small molecule community, but that's probably

Re: [ccp4bb] small molecule crystallography

Andreas, What is your setup? We have a Cu Anode with an R-Axis IV, and just due to the geometry, the maximum resolution we can collect is around 1.4A. That won't do for small molecules. I think if your resolution is worse than something like 0.85A alarm bells start going off. If you can

Re: [ccp4bb] small molecule crystallography

Dear Andreas, It's a closely guarded secret that the data collection for small molecules is not that different from that for macromolecular crystallography. (Otherwise there's the risk that more macromolecular folks might get hooked to the addictive charm of the small-molecule world!) Just

Re: [ccp4bb] small molecule crystallography

Dear Andreas, if you find a single crystal, you can use your favourite program for data collection, none of them should have problems with small molecule data. Since data integration only takes the Laue group into account, the space group make no problems, since also the Laue group of a protein

[ccp4bb] rotating a map with maprot.

Hi all, I'm having a difficult time rotating a map from crystal A to crystal B. I obtained the transformation matrices from lsqkab. Specifically, the Crowther (Euler) Alpha beta gamma angles and the orthogonal A translation vector from superpose I supplied directly to maprot. However, the

Re: [ccp4bb] small molecule crystallography

Coincidentally, I just spent my day trying to index a lattice of ~ 10 x 10 x 11 A. Mounting samples: if the compound is stable, just glue it to the end of a steel pin. No muss, no fuss. We had to attenuate our synchrotron beam heavily to make it work; motors can only turn so fast. We did

[ccp4bb] Error in ccp4lib?

I am reading an external file, which contains phases and ABCDs in the space group P43212. My file has an asymmetric unit with k= h. Since CCP4 uses a different asymmetric unit with h=k, this requires phase and ABCD coefficients transformation. The transformation seems to be correct for

Re: [ccp4bb] Error in ccp4lib?

You don't say how you are doing the transformation? I would simply input the file to cad cad hklin1 thisfile.mtz hklout newfile.mtz labi file 1 allin end I think (and hope) that the data and phases will be converted correctly to the CCP4 asymmetric unit. Eleanor On 25 Mar 2014, at 09:16,

Re: [ccp4bb] Error in ccp4lib?

Centrosymmetric reflections typically have C=0 and D=0, although non-zero values should not matter, as they do not modify phase probabilities for centrosymmetric reflections. Somehow, entering non-zero values for C and D for centrosymmetric reflection creates strange results during