Re: [ccp4bb] Series termination effect calculation.

2012-09-20 Thread Pavel Afonine
Hi James, using dynamic N-Gaussian approximation to form-factor tables as described here (pages 27-29): http://cci.lbl.gov/publications/download/iucrcompcomm_jan2004.pdf and used in Phenix since 2004, avoids both: singularity at B=0 and inaccurate density values (compared to the raw

Re: [ccp4bb] Series termination effect calculation.

2012-09-20 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 tg@slartibartfast:~/tmp$ phenix.python run.py 0.001 627.413-4.01639e+06 303880 0.1 275.984 275.247 435.678 0.5 92.2049 92.206 93.6615

Re: [ccp4bb] Series termination effect calculation.

2012-09-20 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Sorry, 6e^-/A^3 (or -6e/A^3 for charge density people) this should have said. On 09/20/2012 11:39 AM, Tim Gruene wrote: tg@slartibartfast:~/tmp$ phenix.python run.py 0.001 627.413 -4.01639e+06 303880 0.1 275.984

[ccp4bb] sarkosyl

2012-09-20 Thread Rashmi Panigrahi
Hi All, I was wondering if anyone has used N-lauryl sarcosine in the lysis buffer for purifying protein and checked if the protein was functional or structurally okay Please let me know kind regards -- rashmi

Re: [ccp4bb] Program for map rotation

2012-09-20 Thread Eleanor Dodson
Why don't you calculate the FFT over the whole asymmetric unit? That is the FFT default I think Eleanor But I think the COOT option works too, but it will also require that your input map covers the asymmetric unit. Eleanor On 19 Sep 2012, at 23:25, Niu Tou wrote: Dear colleagues, Is

Re: [ccp4bb] sarkosyl

2012-09-20 Thread Zhijie Li
Hi, We used it in some lysis/refolding buffers. Sigma marked this biodegradable detergent as Highly toxic by inhalation - when it's used in toothpastes and shampoos if I am not mistaken. when I called, Sigma said that since someone published a paper saying that when they sprayed it into a

Re: [ccp4bb] Series termination effect calculation.

2012-09-20 Thread Ian Tickle
Tim, I don't follow your argument: why should the density be 6A^-3 at the centre of a C atom? -- Ian On 20 September 2012 10:39, Tim Gruene t...@shelx.uni-ac.gwdg.de wrote: -BEGIN PGP SIGNED MESSAGE- Hash: SHA1 tg@slartibartfast:~/tmp$ phenix.python run.py 0.001

Re: [ccp4bb] sarkosyl

2012-09-20 Thread Rashmi Panigrahi
Thanks Zhijie, So do you mean to say that your lab regularly uses it in Lysis and refolding buffers, and the protein/s purified are structurally and functionally fine and that there is no aggregation caused due to sarkosyl?? kind regards Rashmi On Thu, Sep 20, 2012 at 6:23 PM, Zhijie Li

Re: [ccp4bb] Which Coot for Scientific Linux 6.3

2012-09-20 Thread David Waterman
Dear Fred, You may like to try the CCP4 Package Manager, available from the downloads page: http://www.ccp4.ac.uk/download/#os=linux This allows installation of CCP4 components, including Coot, automatically and will attempt to identify the appropriate version for you (disclaimer: I have not

Re: [ccp4bb] Series termination effect calculation.

2012-09-20 Thread Pavel Afonine
Hi Tim, I'm not sure I understand your argument either. Anyway, I hope this Ralf's paper (and references therein) will make it more clear: http://cci.lbl.gov/~rwgk/my_papers/CCN_2011_01_electron_density.pdf All the best, Pavel On Thu, Sep 20, 2012 at 5:19 AM, Ian Tickle ianj...@gmail.com

Re: [ccp4bb] Series termination effect calculation.

2012-09-20 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Because C has 6 electrons and without thermal vibrations (T=0/B=0) I thought you'd catch all six of them with a box of 1A side length. Is this too simple thinking? Tim On 09/20/2012 02:19 PM, Ian Tickle wrote: Tim, I don't follow your argument:

Re: [ccp4bb] Series termination effect calculation.

2012-09-20 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 P.S.: run.py reads format_value(%.6g,ug_n.electron_density(0, b_iso)) so I thought the output of the first line states the calculated electron density a position 0 (0,0,0) for a Carbon atom (top lines) at the given b_iso values. Cheers, Tim On

Re: [ccp4bb] sarkosyl

2012-09-20 Thread Zhijie Li
Hi Rashmi, I can't say that we use it regularly. There are only one or two protocols in our lab that need it in the buffers. I didn't do the actual work so I am not sure if there was any problem caused by it regarding the protein purification or functionality. But those protocols are quite

Re: [ccp4bb] Which Coot for Scientific Linux 6.3

2012-09-20 Thread Dirk Kostrewa
Dear Fred David, the new CCP4 Package Manager works perfectly on SL 6.3, as does the wonderful new CCP4 Update program! The file command for the coot-real executable (version 0.6.2) tells me: ELF 64-bit LSB executable, x86-64, version 1 (SYSV), dynamically linked (uses shared libs), for

Re: [ccp4bb] Which Coot for Scientific Linux 6.3

2012-09-20 Thread vellieux
Hi all, Well I did it the hard way, i.e. try all versions until I came across one version of Coot that runs. In my hands I did not get a single version to run on SL6.3, 64-bit version (Dirk Kostrewa had another experience with SL6.3 64 though). So I installed SL6.3, 32-bit version, and the

Re: [ccp4bb] sarkosyl

2012-09-20 Thread R. M. Garavito
Rajan, This is old news. Ron Kaplan published a lot about sarcosyl extraction of native mitochondrial carrier proteins from inclusion bodies in the late 1990's, but there is an equally robust literature stating that sarcosyl is a denaturant. It is very much dependent on a protein's

[ccp4bb] TA Nano ITC

2012-09-20 Thread Browning Christopher
Hi, I know this is not quite the place to ask for this but I was wondering if anybody has/uses a TA Nano ITC machine. We've recently installed one in our lab and I've been using it a bit now. The problem is that the people who installed the machine gave us a really small demo and a PDF file of

[ccp4bb] Off Topic

2012-09-20 Thread Rex Palmer
Does anyone know how to change a two column format .pdf file into plain one page at a time format.    Rex Palmer http://www.bbk.ac.uk/biology/our-staff/emeritus-staff http://rexpalmer2010.homestead.com

[ccp4bb] Radiation Damage in Macromolecular Crystallography: What is it and why do we care? Webinar

2012-09-20 Thread Angela Criswell
Dear colleagues, I would like to draw your attention to an upcoming free, educational webinar to be presented by Elspeth Garman, Ph. D. titled Radiation Damage in Macromolecular Crystallography: What is it and why do we care? Radiation damage inflicted during diffraction data collection in