[ccp4bb] phase seapration

2007-09-18 Thread Parveen Goyal
Hi, i am trying to crystallize a protein. i got phase separation in many conditions. can anybody tell me about phase separation? Is this good or not? My protein concentration is 17mg/ml. shall i increase it? Thanks in advance. parveen

[ccp4bb] Rotation Axis visualisation.

2007-09-18 Thread David Briggs
Good morning ccp4bb-ers! I have two protein-protein complex structures, and the orientation of one of the components shifts slightly with respect to the other component between the two structures. If I run superimpose on the shifting component I get this: CROWTHER ALPHA BETA GAMMA 12.41607

[ccp4bb] pymol movies scripts

2007-09-18 Thread Sebastiano Pasqualato
Hi all, I'm starting using pymol to generate movies to show my structure. While its seems fairly easy to generate simple movies with rocking or rotating molecules, I have been finding some difficulties understanding how to generate more complex movies. For instance, I'd love to generate a

[ccp4bb] arp/warp in p22121

2007-09-18 Thread Florian Schmitzberger
Dear All, I am trying to build a molecular replacement model in arp/warp in space group P22121. Refmac alone seems to be fine with refining the model in P22121; but arp/warp fails, as far as I can see at the first Refmac refinement stage. In the log-file it says this space group is not

Re: [ccp4bb] arp/warp in p22121

2007-09-18 Thread Anastassis Perrakis
Hi - ARP/wARP only likes standard space groups, like P21212, P22121 is not-standard ... oh well ... (Eleanor is complaining about it for about 13 years ... but never mind that she is right) Just re-index your sg to be P21212 (refl. utilities, reindex, in ccp4i). Choose 'Entering reflection

Re: [ccp4bb] arp/warp in p22121

2007-09-18 Thread Victor Lamzin
Dear Florian, ARP/wARP supports 65 space groups where proteins crystallise and it indeed uses the Hermann-Mauguin convention as given in the International Tables. The space group P22121 (number 3018 in the CCP4 symop.lib) is not supported by ARP/wARP. The standard for it would be number 18,

Re: [ccp4bb] pymol movies scripts

2007-09-18 Thread Roger Rowlett
Go to the Pymol community wiki (www.pymolwiki.org) and install SLERPY, a python plugin that allows you to create multiple scenes and transitions in Pymol. It is possible to create some pretty sophisticated animations using slerpy, including fading transitions of surfaces. If you ray-trace the

[ccp4bb] REFMAC and Hetroatoms

2007-09-18 Thread Vineet Gaur
Hi all i am having Ca2+ and Cl- as hetroatoms in my protein structure. while doing refinement with REFMAC i m getting following warnings: I am reading library. Please wait. mon_lib.cif WARNING : residue: CA994 chain:XX different element name: file:C

[ccp4bb] Postdoc Position in Protein Crystallography

2007-09-18 Thread Tsai, Francis T.F.
POSTDOCTORAL POSITION IN PROTEIN CRYSTALLOGRAPHY An NIH-funded POSTDOCTORAL position is available immediately to study the structure and function of (1) ATP-dependent molecular machines [e.g. Cell (2003) 115:229; Mol. Cell (2007) 25:261] and (2) multi-component protein assemblies [e.g. EMBO J.

[ccp4bb] phaser and percent composition result

2007-09-18 Thread Bryan W. Lepore
the phaser docs/tutorial indicate that phaser calculates what could be called (ensemble) / (sequence) to get a percent composition, however i cannot seem to find the direct result from this in any output (.sol, .sum, .pdb, .log... other?) any tips appreciated as to if this can be found /

[ccp4bb] phaser and percent composition result [ part 2]

2007-09-18 Thread Bryan W. Lepore
i wrote (ensemble) / (sequence) to get a percent composition i forgot to emphasize that i do not mean the Vm or the Z composition, but the composition as one would enter e.g. COMPosition ENSEmble mol1 FRACtional 0.22 or COMPosition SCAttering SCATTERING -bryan

Re: [ccp4bb] REFMAC and Hetroatoms

2007-09-18 Thread Manish C Pathak
Dear Vineet, It seems, in your input PDB file the atom level for CA and CL in the last column is C. It should be CA CL respectively. The atom name in the input file and Dictionary doesn't match. all the best Manish Vineet Gaur [EMAIL PROTECTED] wrote: Hi all i am having Ca2+ and Cl-

Re: [ccp4bb] pymol movies scripts

2007-09-18 Thread Jens Kaiser
I used to do that in POVray. you can use any program that writes POV output and can generate all the objects you want. I used to write each object I want to manipulate to a separate file and #declare ed it as a POVray object. Then I wrote a 'master' povray file, that #include d the aforementioned

[ccp4bb] Seeking Linux experts' adivice

2007-09-18 Thread Yanming Zhang
Hi, All, After lunching pymol, if I drag the Xterm window produced by PYMOL using mouse, my computer will suddenly freeze, the keyboard seems no longer functioning. The only thing I can do is to re-boot my Linux system. This problem makes it almost impossible for me to use PYMOL on my LINUX