Re: [ccp4bb] naming convention for the guanidine group of Arginine

2010-01-19 Thread Charlie Bond
Hi Gerard, Interesting - isn't it the case that for Arg, the the NH1 and NH2 atoms are chemically distinguishable and the convention is unambiguous (NH1 cis to CD and NH2 trans, if I recall correctly). The truly symmetric sidechains of Asp, Glu, Tyr, Phe, and the pseudosymmetric sidechains o

Re: [ccp4bb] naming convention for the guanidine group of Arginine

2010-01-19 Thread Gerard DVD Kleywegt
Is there any convention to define the order of the two terminal nitrogens (NH1 and NH2) of the arginine side chain. For example, should the name NH1 be assigned to the nitrogen that is in trans position with respect to the CD carbon, and NH2 to the nitrogen in cis (or viceversa)? Yes there is

Re: [ccp4bb] cannot find the other molecule in the asymmetric unit

2010-01-19 Thread Phoebe Rice
Hi, You may have a very high solvent content, with only 1 in the asymmetric unit. There is certainly precedent for that, particularly with poorly diffracting crystals. Does your current model have packing contacts that would hold the crystal together in all 3 dimensions? And you can find the S

[ccp4bb] naming convention for the guanidine group of Arginine

2010-01-19 Thread Ariel Talavera
Hi CCP4ers Is there any convention to define the order of the two terminal nitrogens (NH1 and NH2) of the arginine side chain. For example, should the name NH1 be assigned to the nitrogen that is in trans position with respect to the CD carbon, and NH2 to the nitrogen in cis (or viceversa)?

[ccp4bb] cannot find the other molecule in the asymmetric unit

2010-01-19 Thread Xun Lu
Hi All, The situation is complicated, and I am a first yesr PHD student. The data is not good (3A). Another protein in the same family has been published recently, so that we could use Molecular Replacement. Matthews's Coefficient suggested that there are two molecules in the

Re: [ccp4bb] verifying a molecular replacement solution (test case where the true structure is known)

2010-01-19 Thread Eleanor Dodson
Ask Kevn Cowtan for his newest csymmatch ( or is it in ccp4.6.3?) csymmatch -pdbin-ref sol1.pdb -pdbin sol2.pdb It checks origins as well as moving sol2 to the closest symmetry copy of sol1.pdb A brilliant program - should be part of many many pipelines.. Eleanor Martyn Winn wrote: refor

Re: [ccp4bb] Molecular Replacement

2010-01-19 Thread Eleanor Dodson
Are you sure you have tested all possible spacegroups? After data processing you will probably know the point group but any decision on the spacegroup is dependent on a few systematic absences. If there is an ambiguity you need to test all spacegroup possibilities.. Eleanor Muhammed bashir Kh

Re: [ccp4bb] Stereo worked, but can't log back on after the screen lock Re: [ccp4bb] [COOT] 120hz LCDs and coot stereo

2010-01-19 Thread David J. Schuller
I don't recall which version of Linux you are using, but I have seen similar problems under some versions of Fedora, including F12, with some graphics drivers (but not specifically the nVidia proprietary driver). Some obvious solutions include: 1) setting the "Power Management" not to power down

Re: [ccp4bb] Stereo worked, but can't log back on after the screen lock Re: [ccp4bb] [COOT] 120hz LCDs and coot stereo

2010-01-19 Thread mesters
Yes we have had similar problems with "screen savers" but also with "switch user". We could not solve the problem so we switched off the screen savers. The switch user problem still exists - J. - Zheng Zhou wrote: Dear all Thanks for your input. With your help, I just installed the

[ccp4bb] problem with Coot:findwaters in ccp4i

2010-01-19 Thread Paula Salgado
Hi everyone I just downloaded and installed the newest ccp4i release, including Coot 0.6.0. It all seemed fine, except when I try to run refmac from ccp4i, using the "Run Coot:findwaters", process fails with error message; * **

[ccp4bb] Stereo worked, but can't log back on after the screen lock Re: [ccp4bb] [COOT] 120hz LCDs and coot stereo

2010-01-19 Thread Zheng Zhou
Dear all Thanks for your input. With your help, I just installed the stereo on linux with two monitors using the clone mode. The coot and pymol stereo work beautifully. But I met some problem, every time I walked away from my computer to do some real work, the screensaver would be activated and I

Re: [ccp4bb] Stereo TF - VGA to 3-pin VESA Stereo Adapter

2010-01-19 Thread mesters
Sorry, I was not too specific the VGA to 3-pin VESA Stereo Adapter link I posted is for all people that do have quadro cards but lack the 3-pin connector for stereo glasses and that have not upgraded to the new kernels (works under SuSE linux 10.3) and know how to edit /X11/xorg.conf.

[ccp4bb] Beamline Scientist position at Diamond Light Source

2010-01-19 Thread Armin Wagner
Dear all, the beamline scientist position for the long-wavelength macromolecular crystallography beamline I23 at Diamond Light Source has been opened. Diamond Light Source is a new synchrotron and a leading scientific facility of its type in the world. Located on the Harwell Science and Inno