[ccp4bb] Molrep 11.0

2010-07-23 Thread Alexei Vagin
Molrep 11.0 is available from here: http://www.ysbl.york.ac.uk/~alexei/molrep.html Several improvements recently, but the main news is a new algorithm of Multi-copy search. Instead of searching for two copies and then for the next two etc. the program constructs larger multimers (3mers,4mers,5

[ccp4bb] Application Error

2010-07-23 Thread Masaki UNNO
Dear alls I am using ccp4 6.1.2 (ccp4i 2.0.5). When I tried to add project in ccp4i, I received the error message as " Application Error, Error: can't read array (/CCP4_DATABA)". I can make the new project but the project disappeared once I exit from CCP4I. What is the problem? How can I

Re: [ccp4bb] SAXS EM comparison

2010-07-23 Thread Stephen Prince
If you used EMAN on single particles (http://blake.bcm.tmc.edu/eman/) proc3d yourmap.mrc dummymap.mrc apix=?.?? calcsf=sf.dat sf.dat gives the F**2/s distribution for the map - with max=0.0 I think so you will need to scale. Steve. Quoting Andreas Förster : Dear all, the other day I obtai

Re: [ccp4bb] SAXS EM comparison

2010-07-23 Thread Christoph Best
Hello- > On Fri, 23 Jul 2010 11:54:43 +0100, Andreas Förster > said: > Dear all, the other day I obtained SAXS data from which a > low-resolution structural model was calculated. The model is > simpler/less complex than one of the same protein that we obtained > with cr

[ccp4bb] ctruncate and refmac fail

2010-07-23 Thread
Dear alls I am sorry but I have a problem with the installation of last version of CCP4i on systems Window 97 and Window Vista I am trying to run Scalepack2mtz and I get this message after failing The program run with command: ctruncate -hklin "C:/Ccp4Temp/PROJECT_1_1_mtz.tmp" -hklout "C

Re: [ccp4bb] SAXS EM comparison

2010-07-23 Thread Kushol Gupta
Hi Andreas, this is the way I do it: I use the program SITUS to convert the volume (in some SITUS-friendly EM format) to a pdb bead model (vol2pdb). Then I'll input that PDB into CRYSOL to generate the theoretical scatter. I vaguely recall that Chimera has a SAXS function (not sure), but that

Re: [ccp4bb] which software can calculate binding energy

2010-07-23 Thread Eugene Krissinel
In addition to what was rightly said, the problem is actually on both, theoretical and experimental, ends. What is taken as "experimental value" is not very well defined, and figures may vary quite significantly, simply because enthalpy change depends on the precise chemical environment your protei

[ccp4bb] Did anyone using Nano ITC low volume ( 190 ul) for protein interaction?

2010-07-23 Thread dengzq1987
Did anyone using Nano ITC low volume ( 190 ul) for protein interaction? Dear Sir or Madam: Recently, my laboratory buy a Nano ITC low volume ( 190 ul) for protein-ligand interaction or protein-protein interaction. The Nano ITC low volume (190 ul) machine is made by TA instrument. The cell m

Re: [ccp4bb] which software can calculate binding energy

2010-07-23 Thread Dirk Kostrewa
Dear Min, in addition to what Greg Warren wrote, to my knowledge, there is still a big uncertainty in the calculation of desolvation energies. A colleague of mine, a theoretical physicist, when I was at Hoffmann-La Roche, tried to calulcate the desolvation energy contribution to the total bin