Re: [ccp4bb] How to summarize the data statistics (particularly looking for the average Fo_sigma/Fo for each resolution shell)

2010-07-15 Thread Tim Gruene
On Thu, Jul 15, 2010 at 01:02:30AM -0400, Hailiang Zhang wrote: Hi all: Does CCP4 or Phenix provide any utilities which can summarize the data statistics (particularly looking for the average Fo_sigma/Fo for each resolution shell)? Truncate seems to be able to do that but didn't get the

Re: [ccp4bb] How to summarize the data statistics (particularly looking for the average Fo_sigma/Fo for each resolution shell)

2010-07-15 Thread Phil Evans
Pointless is used before scaling, and this question is asked after scaling, ie it belongs in Scala or [c]truncate in the CCP4 context (at present anyway) Phil On 15 Jul 2010, at 07:29, Tim Gruene wrote: On Thu, Jul 15, 2010 at 01:02:30AM -0400, Hailiang Zhang wrote: Hi all: Does CCP4 or

[ccp4bb] Job posting-Research Fellow

2010-07-15 Thread Xingding Zhou
*Research Fellow Position Available* We are currently conducting study on a novel estrogenic compound secreted by a Singapore phytoplankton isolate. Candidates are required to work in the following research activities: 1. Large scale batch culture of chattonella marina 2. Bioassay-guided

[ccp4bb] Introducing PDBprints - salient, at-a-glance info about PDB entries

2010-07-15 Thread Gerard DVD Kleywegt
If you were born before the Dutch lost their first World Cup final, you may remember the days when everybody knew that PDB entry 1tim was the structure of chicken triosephosphate isomerase, 1hhb was human haemoglobin, 1lyz was hen egg-white lysozyme, etc. Unfortunately, life for a structural

Re: [ccp4bb] Introducing PDBprints - salient, at-a-glance info about PDB entries

2010-07-15 Thread Kevin Cowtan
Gerard DVD Kleywegt wrote: For a five-minute illustrated introduction to PDBprints (including instructions on how to include them in your own webpages) point your browser to: http://pdbe.org/pdbprints Good idea. But the icons for published/unpublished, protein

Re: [ccp4bb] Introducing PDBprints - salient, at-a-glance info about PDB entries

2010-07-15 Thread Tim Gruene
On Thu, Jul 15, 2010 at 12:20:02PM +0100, Kevin Cowtan wrote: Gerard DVD Kleywegt wrote: For a five-minute illustrated introduction to PDBprints (including instructions on how to include them in your own webpages) point your browser to: http://pdbe.org/pdbprints Good

[ccp4bb] Group leaders IECB 2010 Bordeaux France

2010-07-15 Thread Alain Dautant
Project leader positions at IECB – Bordeaux 2010 Dear Colleagues, Advertisement for opened profiles at IECB, Bordeaux, France. Could you spread this information around and encourage talented young researchers willing to develop innovative projects at the biology-chemistry interface to apply

Re: [ccp4bb] Introducing PDBprints - salient, at-a-glance info about PDB entries

2010-07-15 Thread Gerard DVD Kleywegt
http://pdbe.org/pdbprints Good idea. But the icons for published/unpublished, protein present/protein absent, nucleotide present/nucleotide absent and ligand present/ligand absent look identical to me - I have to read the alt text. Is there some colour thing going on here

[ccp4bb] Announcement: 2010 Cryo-EM Modelling Challenge and 2011 PSB Workshop

2010-07-15 Thread Gerard DVD Kleywegt
We are pleased to announce the 2010 Cryo-EM Modeling challenge and a PSB 2011 workshop, organized by Steven Ludtke, Wah Chiu, Helen Berman and Gerard Kleywegt. http://ncmi.bcm.edu/challenge * Modeling as a tool for interpretation of cryo-EM reconstructions * Cryo-EM

Re: [ccp4bb] Introducing PDBprints - salient, at-a-glance info about PDB entries

2010-07-15 Thread Frances C. Bernstein
I have trouble distinguishing the green and grey on my MacBook. Herbert, who is colorblind, can just barely distinguish that there are two different colors. Note that 1 of 12 men are colorblind so this is actually quite common. I would suggest using a pale transparent image to suggest

Re: [ccp4bb] metal-chelating affinity chromatography and FosCholine detergents

2010-07-15 Thread Eric Geertsma
Dear Pascal, be aware that fos-choline detergents are extremely efficient solubilizers of membrane proteins. We found that even partially aggregated membrane proteins could be solubilized with fos-choline 12, while this fraction did sediment using for example dodecylmaltoside (see e.g. fig5

[ccp4bb] error on installing arp/warp

2010-07-15 Thread Jian Wu
Hi all, Something wrong has happened when I install arp/warp7.1 in my CentOS machine. What it told me during the installation is as below: [r...@lenovo6 arp_warp_7.1]# ./install.sh ARP/wARP installer is checking your c-shell... c-shell is installed on your machine at /bin/csh Your login shell

Re: [ccp4bb] Introducing PDBprints - salient, at-a-glance info about PDB entries

2010-07-15 Thread Peter Keller
On Thu, 15 Jul 2010, Tim Gruene wrote: Maybe icons which are crossed out might be a better solution for the negative ones. The problem with this is that X-RAY crossed out suggests no X-rays, i.e. a non X-ray experiment, not an X-ray experiment for which the structure factors are

Re: [ccp4bb] Introducing PDBprints - salient, at-a-glance info about PDB entries

2010-07-15 Thread Kevin Cowtan
Better still, I can let you see them though my eyes. Here's what the icons look like to me, and a link to Vizcheck, the tool I used to generate them: http://www.ysbl.york.ac.uk/~cowtan/colour/pdb/pdb.html http://www.vischeck.com/vischeck/vischeckImage.php Running this in various modes you

Re: [ccp4bb] Introducing PDBprints - salient, at-a-glance info about PDB entries

2010-07-15 Thread Mischa Machius
There are so many ways to address this issue. Perhaps the simplest would be to use a combination of dimming and thick, solid borders vs. dashed borders to distinguish the two states of the icons. Cheers! MM On Jul 15, 2010, at 9:46 AM, Kevin Cowtan wrote: Better still, I can let you see them

Re: [ccp4bb] Introducing PDBprints - salient, at-a-glance info about PDB entries

2010-07-15 Thread Phoebe Rice
What would be wrong with WORDS? They were such a clever invention. I can tell the difference between colors, but it takes a second step to figure out what they mean anyway. Why not just write no info over the gray ones? And a 1-word caption on all the little icons would help, IMHO. Phoebe

[ccp4bb] Problem with splitting nucleotides into multiple TLS groups in REFMAC

2010-07-15 Thread Huw Jenkins
Hi, I am currently refining some reasonably high (1.4-1.6 Å) resolution protein:RNA complex structures and was trying the approach described in Schwartz et al. Nat. Struct. Biol. 8 (2001) 761-765 where they divided each nucleotide into three TLS groups – the ribose, the phosphorus atom plus

[ccp4bb]

2010-07-15 Thread Badyal, Sandip K. (Dr.)
STOP

Re: [ccp4bb] Judging a PDB

2010-07-15 Thread Pavel Afonine
Hi Pranjal, you can use POLYGON tool for this: Crystallographic model quality at a glance. L. Urzhumtseva, P. V. Afonine, P. D. Adams, A. Urzhumtsev Acta Cryst. D65, 297-300 (2009) Essentially, what it does is it compares your structure with all similar structures in PDB and gives your the

[ccp4bb] SAXS on a coiled coil protein

2010-07-15 Thread Rongjin Guan
Sorry for a non-ccp4 question. We have determined a structure which is mainly a coiled coil motif. The two helices are from the same protein chain linked by a short turn. However, the SAXS data indicates that this protein is probably natively unfolded or may have very flexible domains and

Re: [ccp4bb] Problem with splitting nucleotides into multiple TLS groups in REFMAC

2010-07-15 Thread Tim Gruene
Hello Huw, what happens when you remove the period '.' in the residue range description, i.e., replace RANGE 'B 3.' 'B 3.' P with RANGE 'B 3' 'B 3' P ? Tim On Thu, Jul 15, 2010 at 03:54:45PM +0100, Huw Jenkins wrote: Hi, I am currently refining some reasonably high

[ccp4bb]

2010-07-15 Thread David Briggs
Hammer time? On Jul 15, 2010 4:06 PM, Badyal, Sandip K. (Dr.) sk...@leicester.ac.uk wrote: STOP

Re: [ccp4bb] Problem with splitting nucleotides into multiple TLS groups in REFMAC

2010-07-15 Thread Martyn Winn
Hi, Yes, zero origin is a sure sign that it hasn't identified the atoms in the TLS group. There is presumably some problem matching atom names, but am not sure what. If you send me the files, I can have a play. However, you might have problems with the group definitions anyway. I seem to

Re: [ccp4bb] Problem with splitting nucleotides into multiple TLS groups in REFMAC

2010-07-15 Thread Huw Jenkins
On 15 Jul 2010, at 16:24, Tim Gruene wrote: what happens when you remove the period '.' in the residue range description, i.e., replace RANGE 'B 3.' 'B 3.' P with RANGE 'B 3' 'B 3' P No difference unfortunately. Thanks, Huw -- Dr Huw Jenkins Astbury Centre for

Re: [ccp4bb] SAXS on a coiled coil protein

2010-07-15 Thread Kushol Gupta
Rongjin, With regards to the SAXS part of post: I'm guessing your collaborators are making this determination from the SAXS data based on a Kratky plot analysis? Given the inherently low resolution of this technique, it may be difficult to assign the profile observed to a specific secondary

Re: [ccp4bb] Problem with splitting nucleotides into multiple TLS groups in REFMAC

2010-07-15 Thread Huw Jenkins
On 15 Jul 2010, at 16:28, Martyn Winn wrote: Yes, zero origin is a sure sign that it hasn't identified the atoms in the TLS group. There is presumably some problem matching atom names, but am not sure what. If you send me the files, I can have a play. I thought that too but if I change the

Re: [ccp4bb] Problem with splitting nucleotides into multiple TLS groups in REFMAC

2010-07-15 Thread Ethan Merritt
On Thursday 15 July 2010, Huw Jenkins wrote: Hi, I am currently refining some reasonably high (1.4-1.6 Å) resolution protein:RNA complex structures and was trying the approach described in Schwartz et al. Nat. Struct. Biol. 8 (2001) 761-765 where they divided each nucleotide into three

Re: [ccp4bb] Problem with splitting nucleotides into multiple TLS groups in REFMAC

2010-07-15 Thread Huw Jenkins
On 15 Jul 2010, at 17:06, Ethan Merritt wrote: My gut feeling is that the best TLS description would be each base (or base pair) in its own group, the use TLSMD to analyse and assign groups for the backbone atoms. But again I have no actual experience with this, so it's only a suggestion.

Re: [ccp4bb] Problem with splitting nucleotides into multiple TLS groups in REFMAC

2010-07-15 Thread Tim Gruene
Dear Huw, at 1.4-1.6A resolution I would actually try anisotropic refinement and tighten the restraints a little in case the resolution is not quite high enough. You can do this with refmac5, phenix.refine, and shelxl and you would not have to worry about TLS groups anymore. Cheers, Tim On

Re: [ccp4bb] Problem with splitting nucleotides into multiple TLS groups in REFMAC

2010-07-15 Thread Daniel Anderson
Refinement with rigid-base TLS parameterization has been previously explored: Holbrook, Dickerson, Kim (1985) Acta Cryst B41, 255-262. (the photocopy is located in the pile of dust that I maintain adjacent to my desk) Ethan Merritt wrote: On Thursday 15 July 2010, Huw Jenkins wrote: Hi,

[ccp4bb] anisotropic/isotropic

2010-07-15 Thread xaravich ivan
Dear CCP4bb, Can I refine anisotropic ADPs for macromolecule only, while isotropic ADPs for water, simultaneously in ccp4? I have a 1.1.5 Angs data and when I refine anisotropically the rfactor/rfree difference is 6. Is it true that if I could refine the macromolecule anisotropically and the

Re: [ccp4bb] Problem with splitting nucleotides into multiple TLS groups in REFMAC

2010-07-15 Thread Ethan Merritt
On Thursday 15 July 2010 09:18:33 am Huw Jenkins wrote: On 15 Jul 2010, at 17:06, Ethan Merritt wrote: My gut feeling is that the best TLS description would be each base (or base pair) in its own group, then use TLSMD to analyse and assign groups for the backbone atoms. But again I

Re: [ccp4bb] anisotropic/isotropic

2010-07-15 Thread Ed Pozharski
But of course. This is what mixed refinement is for - the easiest was to get it to work is probably somehow generating anisou records for all the atoms and then doing something like egrep -v 'ANISOU|HOH' on the pdb file. Mixed refinement will then refine only the atoms with pre-existing anisou

Re: [ccp4bb] anisotropic/isotropic

2010-07-15 Thread xaravich ivan
Thank you guys. I will try and let you know if there is a problem. I realy appreciate your suggestions. Ivan On Thu, Jul 15, 2010 at 10:16 AM, Ed Pozharski epozh...@umaryland.eduwrote: But of course. This is what mixed refinement is for - the easiest was to get it to work is probably somehow

Re: [ccp4bb] Introducing PDBprints - salient, at-a-glance info about PDB entries

2010-07-15 Thread Dunten, Pete W.
I like the species icon for 2cbr, human crabp in your list http://xray.bmc.uu.se/gerard/structures_pdbprints.html. Is it something from Greek mythology? From: CCP4 bulletin board [ccp...@jiscmail.ac.uk] On Behalf Of Gerard DVD Kleywegt

Re: [ccp4bb] Introducing PDBprints - salient, at-a-glance info about PDB entries

2010-07-15 Thread Ethan Merritt
On Thursday 15 July 2010 11:33:30 am Dunten, Pete W. wrote: I like the species icon for 2cbr, human crabp in your list http://xray.bmc.uu.se/gerard/structures_pdbprints.html. Is it something from Greek mythology? Ah yes, the minotaur genome project. I like the species icons to some extent,

[ccp4bb] waaay off-topic: P-1 pumps

2010-07-15 Thread Patrick Loll
Does anyone know how to disassemble a P-1 peristaltic pump from Pharmacia/Amersham/GE? We have a couple that need simple repairs to either a switch or a rheostat on the control panel, but I'm stumped as to how to actually get the damn thing open. If you've succeeded in doing this, I'd be

Re: [ccp4bb] Introducing PDBprints - salient, at-a-glance info about PDB entries

2010-07-15 Thread Poul Nissen
Also road signs can be cleverly replaced inline: attachment.jpeginline: attachment.jpeg On 15/07/2010, at 16.40, Phoebe Rice wrote: What would be wrong with WORDS? They were such a clever invention. I can tell the difference between colors, but it takes a second step to figure out what they

[ccp4bb] postdoctoral position at Yale University

2010-07-15 Thread Satinder K. Singh
Fully funded postdoctoral positions at Yale University School of Medicine are available immediately from highly motivated, enthusiastic individuals with a strong interest in the structure, function, and pharmacology of signaling proteins implicated in neurological and neuropsychiatric diseases.

Re: [ccp4bb] Zalman ZM-M215W and ZM-M240W with coot and pymol

2010-07-15 Thread Engin Ozkan
On 7/13/10 11:05 AM, Daniel Lietha wrote: Does anyone know if the ZM-M215W and ZM-M240W Zalman monitors work in 3D with Coot and Pymol (would use them on Mac OS10.6)? If so, does the increased resolution improve things compared to the ZM-M220W? Thanks, Daniel Let me bring back to life the

Re: [ccp4bb] Zalman ZM-M215W and ZM-M240W with coot and pymol

2010-07-15 Thread jbosch
I find the 22 sufficient if run at highest resolution 1680x1050. If you really need more space get a second one and run the machine in dual mode. I'm waiting for Apple to announce finally the new MacPro's to get one of them. It will be connected to a 24 Cinema Display and a 22 Zalman. Jürgen -