[ccp4bb] 21-23 May workshop on Integrated Software for Integrative Structural Biology

2012-04-23 Thread Chris Morris
The programme is now available for this CECAM Collaborative Scientific Software Development meeting, sponsored by CCP4 and WeNMR. Please register at: https://eventbooking.stfc.ac.uk/news-events/integratedsoftware-for-integrative-structural-biology Monday 21st May Chair: Dave Stuart

Re: [ccp4bb] finding NCS in water

2012-04-23 Thread Eleanor Dodson
Simplest is to submit your current structure to PDBe - they have software which moves all waters to lie close to protein. However the waters IDs don't help you know if A OH 123 matches B OH 123 for example. The very old utility water tidy tries to give meaningful names to your waters, but those

Re: [ccp4bb] finding NCS in water

2012-04-23 Thread Rajesh Kumar
Thank you Professor. Its very helpful. Regards,Rajesh Date: Mon, 23 Apr 2012 12:19:09 +0100 Subject: Re: [ccp4bb] finding NCS in water From: eleanor.dod...@york.ac.uk To: ccp4...@hotmail.com CC: CCP4BB@jiscmail.ac.uk Simplest is to submit your current structure to PDBe - they have software

Re: [ccp4bb] high temp factor in coot!

2012-04-23 Thread Ed Pozharski
On Sun, 2012-04-22 at 12:47 +0530, Arka Chakraborty wrote: baverage program in ccp4 gave average bfactor of 25.0 for the residue but coot is showing 150! Variance is the square of standard deviation, thus var=150 means sigmaB~12 in that particular residue. High, but not impossible. -- I

Re: [ccp4bb] SeMet protein behaves much different with native protein..

2012-04-23 Thread Qian Sarah
Dear Benini,Tina, Tim, Patrick, Tom, James, Mark and other CCP4ers, Thank you very much for your suggestions! First, as you suggested, I already applied microseeding (strategies: seeds vs precipitants; seeds vs drop ratio) . SeMet protein indeed crystallized in that case, but

[ccp4bb] high R factor calculated by sfcheck

2012-04-23 Thread Qixu Cai
Dear all, I have solved a 3.5ang structure with R/Rfree = 0.23/0.32 (refmac5.6 result). But when I used sfcheck to validate the coordinates and structure factors, I got a high R factor 0.38 ! Could anybody tell me the reason? Is that possible to deposit the coordinate to PDB? Thank you

[ccp4bb] CALL FOR BEAM TIME PROPOSALS: The Protein Crystallography Station @ LANL

2012-04-23 Thread Suzanne Zoe Fisher
Dear User of the Lujan Center, You are invited to submit research proposals for time on the *neutron Protein Crystallography Station* for the 2012 run cycle that begins on August 4, 2012. This run cycle will continue through December, 2012. Thus there will be only *one proposal call for 2012*.

Re: [ccp4bb] high R factor calculated by sfcheck

2012-04-23 Thread Ed Pozharski
On Mon, 2012-04-23 at 23:39 +0800, Qixu Cai wrote: Dear all, I have solved a 3.5ang structure with R/Rfree = 0.23/0.32 (refmac5.6 result). But when I used sfcheck to validate the coordinates and structure factors, I got a high R factor 0.38 ! Could anybody tell me the reason? Is that

[ccp4bb] FW: error

2012-04-23 Thread Oganesyan, Vaheh
BBers, In my new 6.2.0 installation I'm getting child killed: segmentation violation while running Truncate. The /tmp/Vaheh directory does exist and is writable. Below is the message: [Vaheh] === The program run with command:

Re: [ccp4bb] high temp factor in coot!

2012-04-23 Thread Qixu Cai
Dear Ed, Why the variance is the square of standard deviation? thank you very much! 在 2012年4月23日,20:53,Ed Pozharski epozh...@umaryland.edu 写道: On Sun, 2012-04-22 at 12:47 +0530, Arka Chakraborty wrote: baverage program in ccp4 gave average bfactor of 25.0 for the residue but coot is

[ccp4bb] minimum protein concentration for NI-NTA column

2012-04-23 Thread Jerry McCully
Dear All; This is a sort of naive question about the NI-NTA affinity purification. Is the Ni-NTA column from GE health able to capture proteins at 0.2ug/ml to 0.5ug/ml? IF not, then it is necessary to concentrate the mammalian expression supernatant.

Re: [ccp4bb] minimum protein concentration for NI-NTA column

2012-04-23 Thread Zhijie Li
Hi, At such concentrations, it might be necessary to concentrate the medium. Otherwise you are likely to be working well below the KD of the affinity beads. At 0.5mg/L, 50KDalton gives you 10nM. The KD of Ni-NTA should be around 1uM, according to published SPR data

Re: [ccp4bb] high temp factor in coot!

2012-04-23 Thread Qixu Cai
Dear Johan, the standard deviation is defined as the square root of the variance. while The standard deviation has the same unit as the values you're measuring. So we can say what's the unit of deviation? Is it the square of the unit of standard deviation? I always think that the unit of

[ccp4bb] Criteria for Ligand fitting

2012-04-23 Thread Naveed A Nadvi
Dear Crystallographers, We have obtained a 1.7 A dataset for a crystal harvested from crystallization drop after 2 weeks of soaking with inhibitor. The inhibitor has an aromatic ring and also an acidic tail derived from other known inhibitors. The active site hydrophobic crown had been

[ccp4bb] HI

2012-04-23 Thread aneesh goyal
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