Re: [ccp4bb] Linux stereo set-up

2011-12-01 Thread David Schuller
I presume the Quadro 4000 should work, it is listed on the supported products page: http://www.nvidia.com/object/quadro_pro_graphics_boards_linux.html We have a Quadro FX 3800 card with the optional stereo bracket (900-50762--000). http://www.bhphotovideo.com/c/product/652465-REG/PNY_Techn

Re: [ccp4bb] How to distinguish between Na+ and Mg2+?

2011-12-01 Thread Robbie Joosten
Hi Florian, There are quite a few tools that do this check for you. To name a few: WASP (old but good, build the ion as water), WHAT_CHECK (http://swift.cmbi.ru.nl/servers/html/index.html), Check My Metal and probably quite a few others. All of them use the bond valence sum, but they all have a di

[ccp4bb] How to distinguish between Na+ and Mg2+?

2011-12-01 Thread Florian Sauer
Dear CCP4BBers, I'm refining the structure of a Ca-binding protein with several EF-hands against 2.2A data. There is clear density for an ion in several EF-hands coordinated by Asp/Glu, Ser, one backbone O and one water (coordination number 5 and 6). Ca2+ can be excluded as there are no anomal

Re: [ccp4bb] Vote for Bill !

2011-12-01 Thread Frances C. Bernstein
Herbert foundd that one is allowed to vote once per day so that would be a good way to boost his count. Note that Bill is currently in second place and only a few hundred votes behind so getting him to the top should be doable. Frances ===

[ccp4bb] Vote for Bill !

2011-12-01 Thread Bernhard Rupp (Hofkristallrat a.D.)
Hi Fellows, here is your chance to vote for a crystallographer in the People's Choice education program contest: http://us2.campaign-archive2.com/?u=3e43dd9d1724b97d2bc286881&id=485f01c36b&; e=76452e4682 Best regards, BR - Bernhar

Re: [ccp4bb] Mystery density

2011-12-01 Thread Ed Pozharski
The center bit looks very much like phosphate - see what happens if one is placed there It may be educational to look at the maps in P1, just to see how much trouble is caused by "noise accumulation on the symmetry axis" On Thu, 2011-12-01 at 09:36 +, Martin Montgomery wrote: > Posting on beh

Re: [ccp4bb] Linux stereo set-up

2011-12-01 Thread Andrew Purkiss
On Thu, 2011-12-01 at 16:33 +0100, Michael Hothorn wrote: > Dear all, > > sorry for the off topic question (that has been asked many times before, > but the hardware keeps changing): I want to buy a linux workstation with > Nvidia 3D vision and an Alienware OptX AW2310 23-inch 3D TFT monitor. >

Re: [ccp4bb] Description of a newly solved structure

2011-12-01 Thread Nadir T. Mrabet
I would also suggest using MolProbity to assess structure quality. Best, Nadir Pr. Nadir T. Mrabet Structural& Molecular Biochemistry Nutrigenex - INSERM U-954 Nancy University, School of Medicine 9, Avenue de la Foret de Haye, BP 184 54505 Vandoeuvre-les-Nancy Cedex France Phone: +33 (0)3.83.

Re: [ccp4bb] Description of a newly solved structure

2011-12-01 Thread Katherine Sippel
For drawing a 2D fold topology I'd suggest TopDraw ( http://www.ccp4.ac.uk/html/topdraw.html). To see if you structure looks like other structures I'd look at the DALI server ( http://ekhidna.biocenter.helsinki.fi/dali_server/). Dali is pretty good for digging out results/discussion fodder because

[ccp4bb] Linux stereo set-up

2011-12-01 Thread Michael Hothorn
Dear all, sorry for the off topic question (that has been asked many times before, but the hardware keeps changing): I want to buy a linux workstation with Nvidia 3D vision and an Alienware OptX AW2310 23-inch 3D TFT monitor. This set-up suggested by the CCP4 wiki for TFT stereo. Has anyone a

Re: [ccp4bb] Phaser problem "child killed: segmentation violation in phaser"

2011-12-01 Thread Randy Read
This was resolved offline. It turns out that there's an obscure bug in Phaser triggered if you search for the same model twice as an alternative for itself (e.g. "SEARCH ENSEMBLE ensemble1 OR ENSEMBLE ensemble1 NUM 1"). When the input was fixed ("SEARCH ENSEMBLE ensemble1 NUM 1"), Phaser didn'

[ccp4bb] Fwd: Re: [ccp4bb] sugar and coot

2011-12-01 Thread Paul Emsley
Stuck email... try again... Original Message Subject:Re: [ccp4bb] sugar and coot Date: Wed, 30 Nov 2011 19:42:54 + From: Paul Emsley To: d...@iwonka.med.virginia.edu CC: CCP4BB@JISCMAIL.AC.UK On 30/11/11 17:07, Heping Zheng wrote: The issue I hav

Re: [ccp4bb] Displaying CH---N weak hydrogen bonds

2011-12-01 Thread Bruno KLAHOLZ
Dear Rex, if you display hydrogens in Pymol you should be able to draw distances between any atoms (select the 2 atoms of interest with Ctrl + middle mouse, and type "distance" into the command line). However, one should obviously keep in mind the geometry of the free electron pairs to which H

Re: [ccp4bb] Mystery density

2011-12-01 Thread Roger Rowlett
I think a metal ion is unlikely given that the nearest ligand(s) are Arg residues. I would lay money on an anion. The central feature looks very much like a bicarbonate ion, and is very similar to the bicarbonate ion bound in a generic anion binding site near 2 Arg re

[ccp4bb] Displaying CH---N weak hydrogen bonds

2011-12-01 Thread REX PALMER
I am looking for a program that will display weak CH---N bonds. The programs I know about only display classical hydrogen bonds such as OH---N etc. Any suggestions please? Rex Palmer http://www.bbk.ac.uk/biology/our-staff/emeritus-staff http://rexpalmer2010.homestead.com

Re: [ccp4bb] Mystery density

2011-12-01 Thread Eleanor Dodson
Well - first thing to do is an DANO map and see if it is a metal ion. The relative height of the DANO peaks for S and anything else can give you some clues. Eleanor On 12/01/2011 10:20 AM, Carlos Kikuti wrote: It's bang on the Y axis I'd just ignore it (treat it as just noise) and work

Re: [ccp4bb] Mystery density

2011-12-01 Thread Adrian Goldman
We had a similar case in our Eib structure (2xzr), with large peaks on a 3-fold. We initially thought it was noise, but Andrei Lupas convinced us to look more carefully, and it turned out to be chloride ion. You could do an wavelength scan at a beamline looking for anomalous signal at the lo

Re: [ccp4bb] Mystery density

2011-12-01 Thread Carlos Kikuti
It's bang on the Y axis I'd just ignore it (treat it as just noise) and work on the rest of the model. There seems to be some trouble in other parts of it. (Had a similar case but at 3.5 A data). I wonder what is the gap between Rfree and Rwork. And I'm curious for what more experienced pe

Re: [ccp4bb] Mystery density

2011-12-01 Thread Mark J van Raaij
although it is hard to see in 3 2D views, some of the tentacles appear connected to the protein, could they result from some of the long Lys or Arg side-chains not following the 4-fold symmetry? i.e. alternative conformations? The density on the 4-fold may be ions, solvent, some metal ion? "Noise

[ccp4bb] Mystery density

2011-12-01 Thread Martin Montgomery
Posting on behalf of Katia Baranova (see below). Any suggestions gratefully received! Hello, we have a puzzling density and hope someone has an idea of what it may be. The pictures of it are here: http://www.mrc-mbu.cam.ac.uk/sites/default/files/images/mystery/top.png http://www.mrc-mbu.ca