Re: [ccp4bb] how to bring back the missing density for half of the structure

2007-07-31 Thread Eric Liu
Dear All, Thanks so much for all of you who spent time answering my questions. These are all really great suggestions. I'll follow up with your suggestions and see how it works out with my case. Thanks again, Eric On 7/31/07, Eric Liu <[EMAIL PROTECTED]> wrote: > > Hi All, > I would like to

Re: [ccp4bb] how to bring back the missing density for half of the structure

2007-07-31 Thread Das, Debanu
Hi Eric, If your Phaser results show a high Z-score (> 8) AND high LLG AND your solution packs without clashes AND refines (even though starting R/Rfree is high) AND reproduces density for the model portion AND produces some Fo-Fc density for the missing portion, most probably your solution is

[ccp4bb] problems with restrained refinement in refmac5

2007-07-31 Thread Nagatani, Ray
Hello, I have been trying to do restrained refinement on a dataset I integrated and scaled in HKL2000, then converted to a .mtz file using both scalepack2mtz and sftools. After molecular replacement in Phaser, the rigid body refinement in Refmac5 works, but when I later attempt a restrained re

[ccp4bb] how to bring back the missing density for half of the structure

2007-07-31 Thread Eric Liu
Hi All, I would like to get some help from here for a data set I recently worked on. I have been working on a new kinase data set which does not have a close homolog. The data was collected to 2.1A resolution in space group P212121 however the difference between a and b is only 0.5A. If I index th

[ccp4bb] Post-doc: EM Model Refinement Methods Development; Portland, OR.

2007-07-31 Thread Michael S. Chapman
Post-doc: EM Model Refinement Methods Development; Portland, OR. A post-doctoral position is available immediately involving development of software for the refinement of atomic models against electron microscopy reconstructions. Research goals include parameterizations, optimization algorithms,

[ccp4bb] ---solved---Fwd: [ccp4bb] problem in running DM (NCS averaging)

2007-07-31 Thread JOE CRYSTAL
Dear all, Thank you so much for your valuable thoughts. The problem is gone after I used rotation matrix instead of O matrix. Now DM is running fine. Thanks. Best regards, Joe -- Forwarded message -- From: Stein, ND (Norman) <[EMAIL PROTECTED]> Date: Jul 31, 2007 8:13

Re: [ccp4bb] auto-tracing programs

2007-07-31 Thread Mark A. White
Tommi, I have found that TEXTAL is very good at tracing maps of less than stellar quality. It is optimized for low resolution maps, which is where, in my experience, RESOLVE has difficulty. Is is available as a stand-alone program or as part of the PHENIX package. See Gopal, K., McKee, E., Romo

Re: [ccp4bb] auto-tracing programs

2007-07-31 Thread Kevin Cowtan
You could try buccaneer to build an initial model, followed by ARP/wARP to complete the model. I've see some good results on maps in the 2.5-3.5A range with buccaneer, but model completion is still not so good (although it gets better with each new release). http://www.ysbl.york.ac.uk/~cowtan/

Re: [ccp4bb] auto-tracing programs

2007-07-31 Thread Clemens Vonrhein
Hi, I completely agree with Tassos: I do like ARP/wARP. ... not being involved with ARP/wARP makes this a objective 'objective opinion'? Since you mention that you would like to do this iteratively with phasing it might also be important in what context you want to do the automatic building. Sin

Re: [ccp4bb] auto-tracing programs

2007-07-31 Thread Tommi Kajander
...sorry but the "quickfold2 didnt work that well for me... ;( resolve does deliver some main chain to get an idea that i have one domain clearly there but different vs of resolve e.g 2.06 and newest vs give very different results... i dont care about side chains right now.. what is a not so goo

Re: [ccp4bb] auto-tracing programs

2007-07-31 Thread Anastassis Perrakis
On Jul 31, 2007, at 15:24, Tommi Kajander wrote: Hi, i would be interested in hearing about people's preferences on programs for doign auto-tracing of protein chains (with not so great maps), I do like ARP/wARP (objective opinion). so far my feeling has been nothing is at least much bette

Re: [ccp4bb] sodium ion on a 3A map?

2007-07-31 Thread Dr shekhar
Would you like to submit your structure to our server? We predict metal binding sites from the coordinates, recognizing that it is difficult to locate metals (especially low electrons) in low resolution maps. The server address is: sunserver.cdfd.org.in:8080/protease/PAR_3D It is publis

[ccp4bb] auto-tracing programs

2007-07-31 Thread Tommi Kajander
Hi, i would be interested in hearing about people's preferences on programs for doign auto-tracing of protein chains (with not so great maps), so far my feeling has been nothing is at least much better than resolve in doing this. but i was wondering if people would care to share examples on cases

[ccp4bb] sodium ion on a 3A map?

2007-07-31 Thread brenda obrien07
Hi, I am currently working on a 3A map and am wondering how to tell a sodium ion from other ions or water on this map. Any tips? Thanks, Brenda

[ccp4bb] Job vacancy : engineer to set up a protein production and crystallisation facility near Paris

2007-07-31 Thread Valerie Biou
Engineer (fixed term contract for 2 years) Responsible for setting up and developing a protein production and crystallisation facility Environment The Structural Enzymology and Biochemistry Laboratory (LEBS) is part of the Gif sur Yvette CNRS campus, 40mn from Paris by local train. Usin

Re: [ccp4bb] DNase inhibitors

2007-07-31 Thread M T
Hi Is DNAse essential in your protocol? Maybe it's better to not add DNAse if you are worried about its presence. If you really need to brake DNA, using sonication may be enough. Michel 2007/7/31, Dima Klenchin <[EMAIL PROTECTED]>: > > >I have small crystals of protein DNA complex. I am worried

[ccp4bb] sleeping refmac resolved

2007-07-31 Thread Harry M. Greenblatt
BS"D Dear All, The sleeping REFMAC problem I reported a couple of weeks ago, was tracked down to a problem that many of you suggested: NFS mounted scratch directory (CCP4_SCR). I also knew about this, and in the ccp4.setup file, this scratch directory is defined as /tmp/$USER. Turns