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

2012-04-25 Thread Thomas Cleveland
Jerry, In my experience with GE's HiTrap Chelating HP columns (which use the tridentate IDA linkage, rather than the tetradentate NTA), capture is usually quite good as long as the protein is well behaved and the tag isn't occluded. It is definitely possible to capture proteins at the level of 0.

[ccp4bb] content calculation in phaser

2012-04-25 Thread Leonard Thomas
Hello All, We have run into a problem running Phase under both CCP4 and Phenix. Specifically with the Matthews calculation, which then causes Phaser to look for something different then what we want. The input space group is R3:H after processing. The input molecular weight of the mod

Re: [ccp4bb] "resolution" on PDB web page

2012-04-25 Thread Jacob Keller
I had heard that there was a world-wide Tungsten shortage, but this is ridiculous! JPK On Wed, Apr 25, 2012 at 1:29 PM, H. Raaijmakers wrote: > That's nothing. Once someone wrote me because the tungsten atom of my > "Tungsten containing formate dehydrogenase" had dissapeared. > Lost in translati

Re: [ccp4bb] "resolution" on PDB web page

2012-04-25 Thread H. Raaijmakers
That's nothing. Once someone wrote me because the tungsten atom of my "Tungsten containing formate dehydrogenase" had dissapeared. Lost in translation during some autoscripted conversion. It was corrected soon enough.:) Cheers, Hans Jan Dohnalek schreef: > There have been other manipulations

Re: [ccp4bb] how to install coot on ubuntu 11.10

2012-04-25 Thread Miguel Ortiz Lombardia
El 25/04/12 17:54, Michael Murphy escribió: > I am trying to install Coot on a laptop that runs Ubuntu. Following the > instructions on the CCp4wiki > http://strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/Coot#Packages_for_Ubuntu > > > sudo apt-key adv --keyserver keyserver.ubuntu.com >

Re: [ccp4bb] Off-topic: Supplying PDB file to reviewers

2012-04-25 Thread Ethan Merritt
On Wednesday, April 25, 2012 09:40:01 am James Holton wrote: > If you want to make a big splash, then don't complain about > being asked to leap from a great height. This gets my vote as the best science-related quote of the year. Ethan -- Ethan A Merritt Biomolecular Structure Cent

Re: [ccp4bb] how to install coot on ubuntu 11.10

2012-04-25 Thread AFL
Hi Michael, If I interpret the content of Morten Kjeldgaard ppa repository correctly the latest coot available there is for Natty Narwhal (11.04). Hence, installation in 11.10 or later will just not work. Cheers, Andrzej On 4/25/12 5:54 PM, Michael Murphy wrote: I am trying to install Coot

Re: [ccp4bb] Off-topic: Supplying PDB file to reviewers

2012-04-25 Thread James Holton
An effective tactic that has not been mentioned yet is simply to attach your coordinates and map to a blanket email and send it simultaneously to all of your competitors. The key thing here is "all". Send it to EVERYONE who might serve as a reviewer for your structure. This may sound like

Re: [ccp4bb] Criteria for Ligand fitting

2012-04-25 Thread Dale Tronrud
While I'm quite happy with all the responses this question has provoked there is an additional point I would like to contribute. It is not enough to say that you can interpret your map with a model based on what you expect. You have to also show that you can't interpret your map with any other

Re: [ccp4bb] aimless and anisotropic scaling (and the docs?)

2012-04-25 Thread George Sheldrick
I think that anything that irrevocably modifies the experimental data should be avoided whenever possible. Since anisotropic scaling is a relatively fast calculation and there are several ways of doing it, it is better to apply it locally when it is needed, e.g. in phasing (where it is applied

Re: [ccp4bb] aimless and anisotropic scaling (and the docs?)

2012-04-25 Thread Phil Evans
You can get the aimless documentation from ftp://ftp.mrc-lmb.cam.ac.uk/pub/pre/aimless.html pending its official release through CCP4 No it does not do anisotropic scaling as such. That needs some sort of model of the "ideal" intensity, probably best calculated from a model I'm not sure that a

[ccp4bb] aimless and anisotropic scaling (and the docs?)

2012-04-25 Thread Bryan Lepore
wondering if aimless performs anisotropic scaling or "elliptical" rejections lately. I ask because: [1] last I knew, scala did not [2] I can't seem to google up the aimless manual as readily as scala ... also, what consesquence would mosflm anisotropic resolution limits have on scaling (if aimle

Re: [ccp4bb] how to install coot on ubuntu 11.10

2012-04-25 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Michael, the command 'aptitude search coot' could give you an answer, although I am not sure 'aptitude' is available on Ubuntu (it is in Debian). Tim On 04/25/12 17:54, Michael Murphy wrote: > I am trying to install Coot on a laptop that runs U

[ccp4bb] how to install coot on ubuntu 11.10

2012-04-25 Thread Michael Murphy
I am trying to install Coot on a laptop that runs Ubuntu. Following the instructions on the CCp4wiki http://strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/Coot#Packages_for_Ubuntu sudo apt-key adv --keyserver keyserver.ubuntu.com --recv-keys 1DC81A57 sudo add-apt-repository ppa:mok0/ppa a

Re: [ccp4bb] "resolution" on PDB web page

2012-04-25 Thread Frank von Delft
Our policy is to request the pdb to update the stated resolution limit after the deposition's gone through. That said, I suspect it did not happen for many of our structures, because: 1) it's not part of the deposition mechanism, i.e. easy to forget. 2) the various programs (especially i

Re: [ccp4bb] "resolution" on PDB web page

2012-04-25 Thread Phoebe Rice
What freaked me out is that REMARK 2 seems to have changed over time: I have a version of 1ihf.pdb (deposited around 1995) that was apparently downloaded in 1998, where remark 2 says 2.5, and a version downloaded yesterday where remark 2 says 2.2. The whole thing actually started because the ne

Re: [ccp4bb] "resolution" on PDB web page

2012-04-25 Thread Edward A. Berry
My apologies, I guess there is a separate entry for resolution, and in my depositions it gets filled from the remark 200 records from CNS xtal_pdb_submission and I never thought to change it. I guess now the PDB is enforcing the requirement that it should be "the highest resolution used" and hence

Re: [ccp4bb] "resolution" on PDB web page

2012-04-25 Thread Miller, Mitchell D.
I too believe that the value is set from the high resolution limit form data collection or refinement. All three numbers (high resolution limit in remark 2, remark 3 and Remark 200) are supposed to be consistent and are defined as the highest resolution reflection used. http://mmcif.rcsb.org/dicti

Re: [ccp4bb] "resolution" on PDB web page

2012-04-25 Thread Mike Sleutel
Curious that 83% solvent content would be out of range; A quick search in the pdb indicates that there are 43 entries with solvent content >85% ... Op 25 april 2012 09:41 schreef Jan Dohnalek het volgende: > There have been other manipulations with user-input values. We could not > input solvent

Re: [ccp4bb] "resolution" on PDB web page

2012-04-25 Thread Edward A. Berry
We also use the US portal. Can't speak to the solvent content as we never had a value much over 70%. As for the resolution range, I never saw any place to enter this user-defined resolution of the structure. As far as i know it comes from the record: REMARK 200 RESOLUTION RANGE HIGH (A) : 1

Re: [ccp4bb] "resolution" on PDB web page

2012-04-25 Thread Jan Dohnalek
We indeed used the US portal for deposition which may be "the difference". Nevertheless the recent reported resolution values etc. are projected also to the PDBe portal. Jan On Wed, Apr 25, 2012 at 10:10 AM, Mark J van Raaij wrote: > Phoebe, Jan, PDB, > is this something particular to the US po

[ccp4bb] REMINDER *CALL FOR PROPOSALS FOR ESRF BEAM TIME WITH ONLINE MICROSPEC*

2012-04-25 Thread David Flot
*CALL FOR PROPOSALS FOR ESRF BEAM TIME WITH ONLINE MICROSPEC* Proposal Deadline **1st May 2012** There will be beam time available at the ESRF for MX data collectionwith a setup that allows online monitoring of UV/VIS absorbance orfluorescence spectral changes of the crystal during the X-ray

Re: [ccp4bb] "resolution" on PDB web page

2012-04-25 Thread Mark J van Raaij
Phoebe, Jan, PDB, is this something particular to the US portal of the PDB, or general? We always use the European portal pdbe and have not had such "problems". Mark Mark J van Raaij Laboratorio M-4 Dpto de Estructura de Macromoleculas Centro Nacional de Biotecnologia - CSIC c/Darwin 3 E-28049 Madr

Re: [ccp4bb] "resolution" on PDB web page

2012-04-25 Thread Jan Dohnalek
There have been other manipulations with user-input values. We could not input solvent content 83% for 3cg8 (the real value!!!) as "being out of the allowed range". The resulting value in the PDB is "NULL" not showing the actually interesting feature of the structure. I also noticed that the repor