Re: [ccp4bb] Sulfate ion on 2-fold axis

2008-01-11 Thread George M. Sheldrick
Using SHELXL, restraints can be applied to symmetry equivalent atoms 
so one can easily restrain the sulphate to be a regular tetrahedron by 
restraining the S-O distances to be equal and the O1..O2, O1'..O2 etc. 
distances to be equal (with or without target values). For details of 
a similar example see Acta Cryst. A64 (2008) 112-122. From Eleanor's 
comment it appears that REFMAC can now do this too, though I was not 
aware of the facility. If you then wish to refine S anisotropically 
SHELXL will also automatically generate and apply the constraints 
required for the special position (in any space group), this can be 
very useful for high-resolution refinements.   

George

Prof. George M. Sheldrick FRS
Dept. Structural Chemistry, 
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-2582


On Fri, 11 Jan 2008, Charlie Bond wrote:

 Eleanor Dodson wrote:
  It should be more or less equivalent, but better I think to put 1S at
  0.5 occ and 2O at occ = 1
  
  At least in REFMAC the restraints to the symmetry atoms should be set up
 
 But if you do that, some of the bond angles will be unrestrained, won't
 they?: O1-S-O2 will be OK, but O1-S-O1' and O2-S-O2' will not. Or is
 refmac cleverer than I think?
 
 Cheers,
 Charlie
 -- 
 Charlie Bond
 Professorial Fellow
 University of Western Australia
 School of Biomedical, Biomolecular and Chemical Sciences
 M310
 35 Stirling Highway
 Crawley WA 6009
 Australia
 [EMAIL PROTECTED]
 +61 8 6488 4406
 


[ccp4bb] Multiple Signature Motifs in a single protein

2008-01-11 Thread DIC

 Dear sir,

 I'm in something of a fix as I need to compile a
 dataset of proteins to test my work. The
 dataset would need to consist of proteins that
 contain multiple signature motifs. I am having
 difficulty finding any with more than two signature
 motifs. I would be grateful if you can let me know
 of any proteins that have multiple (three or more)
 signature motifs.

 Thank you in advance.

 Yours sincerely,

 Bioinformatics Centre
 Supercomputer Education and Research Centre
 Indian Institute of Science
 Bangalore - 560 012

 E-mail  :   [EMAIL PROTECTED]
 Tel :   080-22932469   Ext:28

--
This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.


--
This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.


Re: [ccp4bb] scale data with multiple MTZ files

2008-01-11 Thread Phil Evans

There is an (possibly) easier way now in pre-release

1) Download  install (manually) from the CCP4 pre-release site the  
program pointless and the ccp4i task interface


2) Use the Find or Match Laue Group option (under Data Reduction)  
to open the interface window to the program Pointless
This will allow input of multiple MTZ files (or indeed files from XDS  
 Scalepack), check them for consistent indexing if appropriate, and  
enforce unique batch numbers (a long-standing irritation).


By default it will try to determine the Laue group  space group, but  
it can also match space group  indexing with a reference file, or  
just sort the files together (replacing sortmtz).


3) Put the output (HKLOUT) file into Scala (Scale and Merge  
intensities task)


Note that Pointless ( Scala) are still (!) under development, and the  
versions in the next CCP4 release (or indeed pre-release) will be  
updates of these versions. Latest versions of Pointless  Scala are  
also available from ftp://ftp.mrc-lmb.cam.ac.uk/pub/pre/


Phil


On 11 Jan 2008, at 05:40, Roger Rowlett wrote:


Huiying Li wrote:
I tried to scale, using SCALA through CCP4i GUI, three blocks of  
data collected with one crystal (3 mtz files output from MOSFLM).  
The GUI has only one MTZ input slot. Which program can be used to  
combine the 3 unmerged mtz files together? CAD refused to handle  
these raw mtz files.


Thanks in advance for any help.

Huiying


Using the CCP4 GUI, employ the following steps:

1. Open a Sort/Modify/Combine job and renumber your data sets (reset  
batch numbers option). A simple method is to add 1000 to the batch  
numbers for one data set and 2000 to the batch numbers for the  
second data set (assuming you have less than 999 frames of data  
output from MOSFLM.)


2. Open another Sort/Modify/Combine job and combine the renumbered  
MTZ files into one merged file. Click on Add File to add additional  
renumbered batches from step 1. Each batch of reflections will now  
have unique batch numbers.


3. Open a Scale and Merge Intensities task window. Select as your  
input the sorted and combined file output from step 2. In the Define  
Datasets section, choose Combine All Input Datasets into a Single  
Output Dataset. You can convert the scaled intensities to structure  
factors by checking the appropriate box. The combined datasets will  
not have monotonically varying R(merge) values across batches  
(1-1000, 1001-2000, 2001-3000) becuase of discontinuities in the  
data. However the merged datasets should have good overall  
statistics if appropriate for merging.


Cheers,


--

Roger S. Rowlett
Professor
Colgate University Presidential Scholar
Department of Chemistry
Colgate University
13 Oak Drive
Hamilton, NY 13346

tel: (315)-228-7245
ofc: (315)-228-7395
fax: (315)-228-7935
email: [EMAIL PROTECTED]


Re: [ccp4bb] scale data with multiple MTZ files

2008-01-11 Thread harry powell

Hi

There's a way to avoid having to do this - use the ADD sub-keyword  
when processing in Mosflm, so that the batch number for each image  
data is given an offset; see


http://www.mrc-lmb.cam.ac.uk/harry/cgi-bin/keyword2.cgi?PROCESS

Both the traditional X11 gui and the new iMosflm allow you to add an  
offset easily, allowing the subsequent CCP4 programs to work with  
multiple MTZ files produced by Mosflm.



On 11 Jan 2008, at 09:49, Phil Evans wrote:


There is an (possibly) easier way now in pre-release

1) Download  install (manually) from the CCP4 pre-release site the  
program pointless and the ccp4i task interface


2) Use the Find or Match Laue Group option (under Data  
Reduction) to open the interface window to the program Pointless
This will allow input of multiple MTZ files (or indeed files from  
XDS  Scalepack), check them for consistent indexing if  
appropriate, and enforce unique batch numbers (a long-standing  
irritation).


By default it will try to determine the Laue group  space group,  
but it can also match space group  indexing with a reference file,  
or just sort the files together (replacing sortmtz).


3) Put the output (HKLOUT) file into Scala (Scale and Merge  
intensities task)


Note that Pointless ( Scala) are still (!) under development, and  
the versions in the next CCP4 release (or indeed pre-release) will  
be updates of these versions. Latest versions of Pointless  Scala  
are also available from ftp://ftp.mrc-lmb.cam.ac.uk/pub/pre/


Phil


On 11 Jan 2008, at 05:40, Roger Rowlett wrote:


Huiying Li wrote:
I tried to scale, using SCALA through CCP4i GUI, three blocks of  
data collected with one crystal (3 mtz files output from MOSFLM).  
The GUI has only one MTZ input slot. Which program can be used to  
combine the 3 unmerged mtz files together? CAD refused to handle  
these raw mtz files.


Thanks in advance for any help.

Huiying


Using the CCP4 GUI, employ the following steps:

1. Open a Sort/Modify/Combine job and renumber your data sets  
(reset batch numbers option). A simple method is to add 1000 to  
the batch numbers for one data set and 2000 to the batch numbers  
for the second data set (assuming you have less than 999 frames of  
data output from MOSFLM.)


2. Open another Sort/Modify/Combine job and combine the renumbered  
MTZ files into one merged file. Click on Add File to add  
additional renumbered batches from step 1. Each batch of  
reflections will now have unique batch numbers.


3. Open a Scale and Merge Intensities task window. Select as your  
input the sorted and combined file output from step 2. In the  
Define Datasets section, choose Combine All Input Datasets into a  
Single Output Dataset. You can convert the scaled intensities to  
structure factors by checking the appropriate box. The combined  
datasets will not have monotonically varying R(merge) values  
across batches (1-1000, 1001-2000, 2001-3000) becuase of  
discontinuities in the data. However the merged datasets should  
have good overall statistics if appropriate for merging.


Cheers,


--
- 
---

Roger S. Rowlett
Professor
Colgate University Presidential Scholar
Department of Chemistry
Colgate University
13 Oak Drive
Hamilton, NY 13346

tel: (315)-228-7245
ofc: (315)-228-7395
fax: (315)-228-7935
email: [EMAIL PROTECTED]


Harry
--
Dr Harry Powell, MRC Laboratory of Molecular Biology, MRC Centre,  
Hills Road, Cambridge, CB2 2QH







Harry
--
Dr Harry Powell, MRC Laboratory of Molecular Biology, MRC Centre,  
Hills Road, Cambridge, CB2 2QH







Re: [ccp4bb] scale data with multiple MTZ files

2008-01-11 Thread Phil Evans

pointless now does this
Phil


On 11 Jan 2008, at 11:05, Frank von Delft wrote:

There's a way to avoid having to do this - use the ADD sub- 
keyword when processing in Mosflm, so that the batch number for  
each image data is given an offset; see


Nevertheless, it *is* a right-royal pain in the arse:   you're  
cruising at the synchrotron, crystal collecting and quietly (or  
noisily) dying, you want a quick scale to know whether you have  
enough data from your second batch   and scala craps at you for  
having the repeating batch number.


Can't the merging process (pointless; sortmtz) be made to spot that  
batch numbers are repeating, and do an automatic add based on  
filename?  After all, batches from the same range *always* end up in  
the same unmerged mtz file (or files with the same template).
At least, I was able to write a csh script to do it, and if you can  
do it in csh, you can do it in anything... :)


phx.


Re: [ccp4bb] scale data with multiple MTZ files

2008-01-11 Thread Frank von Delft
There's a way to avoid having to do this - use the ADD sub-keyword 
when processing in Mosflm, so that the batch number for each image 
data is given an offset; see


Nevertheless, it *is* a right-royal pain in the arse:   you're cruising 
at the synchrotron, crystal collecting and quietly (or noisily) dying, 
you want a quick scale to know whether you have enough data from your 
second batch   and scala craps at you for having the repeating batch 
number.


Can't the merging process (pointless; sortmtz) be made to spot that 
batch numbers are repeating, and do an automatic add based on filename?  
After all, batches from the same range *always* end up in the same 
unmerged mtz file (or files with the same template). 

At least, I was able to write a csh script to do it, and if you can do 
it in csh, you can do it in anything... :)


phx.


Re: [ccp4bb] scale data with multiple MTZ files

2008-01-11 Thread Eleanor Dodson

The task - Sort/ Modify / Combine files

does just that..
Eleanor

Huiying Li wrote:
I tried to scale, using SCALA through CCP4i GUI, three blocks of data 
collected with one crystal (3 mtz files output from MOSFLM). The GUI 
has only one MTZ input slot. Which program can be used to combine the 
3 unmerged mtz files together? CAD refused to handle these raw mtz files.


Thanks in advance for any help.

Huiying



Re: [ccp4bb] Sulfate ion on 2-fold axis - Garib?

2008-01-11 Thread Eleanor Dodson
It needs Garib to answer this!
Eleanor


Charlie Bond wrote:
 Eleanor Dodson wrote:
   
 It should be more or less equivalent, but better I think to put 1S at
 0.5 occ and 2O at occ = 1

 At least in REFMAC the restraints to the symmetry atoms should be set up
 

 But if you do that, some of the bond angles will be unrestrained, won't
 they?: O1-S-O2 will be OK, but O1-S-O1' and O2-S-O2' will not. Or is
 refmac cleverer than I think?

 Cheers,
 Charlie
   


Re: [ccp4bb] Coot for Fedora Core 8?

2008-01-11 Thread Petr Kolenko

Hi Fred,
we use this version and we did not have any problem.

http://www.ysbl.york.ac.uk/~emsley/software/binaries/nightlies/pre-release/coot-0.4-pre-2-revision-618-binary-Linux-i386-redhat-8.0.tar.gz

We usually use redhat-8.0 binary versions. Best wishes!

Petr Kolenko

Vellieux wrote:


hi,

The subject tells it all. Is there somewhere a version of Coot that is 
suitable for Fedora Core 8?


Thanks in advance,

Fred.



[ccp4bb] Postdoc position at Groningen University

2008-01-11 Thread Ronnie Berntsson
I am posting on behalf of Dr. Dirk Slotboom, which has a job opening  
for a postdoctoral researcher.


Post doc position in protein crystallography
A 3-year postdoctoral position is available to study the structure of  
membrane transporters by X-ray crystallography. The position is part  
of a European Framework 7 program aimed at the structural elucidation  
of transporters and channels.


The project aims at the elucidation of the molecular mechanism of ABC  
(ATP binding cassette) transporters involved in osmoregulation and  
multidrug transport (e.g. PNAS USA, 2006, 103:10624). The ABC  
transporters to be studied have been overexpressed already in our lab  
and can be purified in large quantities (e.g. Nature Meth., 2007 4:  
705) Therefore, the project is ready for immediate crystallization  
trials and structure elucidation.


Applicants must have demonstrated experience with methods used for  
protein purification, crystallization and structure determination.  
Experience with membrane proteins is not absolutely required. Salary  
will be commensurate with experience and is in addition to a generous  
fringe benefit package.


For more information about the position or to apply, please email a  
current CV including a brief description of your research interests  
and accomplishments, and the names and addresses of two referees to  
Bert Poolman ([EMAIL PROTECTED]) or Dirk Slotboom ([EMAIL PROTECTED]).



Please do not respond to me.
Thank you.
Ronnie Berntsson

--
Ph.D. Student
Department of Biochemistry
Groningen Biomolecular Sciences and Biotechnology Institute
 Zernike Institute for Advanced Materials
University of Groningen
Nijenborgh 4, 9747 AG
Groningen, The Netherlands

telephone: +31 50 363 4195
telefax: +31 50 363 4165
e-mail: [EMAIL PROTECTED]
homepage: http://www.rug.nl/gbb/research/researchgroups/enzymology/index





[ccp4bb] crystallization robot

2008-01-11 Thread Jan Lšowe
Since everybody is showing off their kit (and we have been very well 
supported by Innovadyne): we at the LMB in Cambridge are extremely happy 
with our Innovadyne Screenmaker 96+8. It has been doing around 8000 
plates per year for the past three years and it works well between 100 
and 500 nl (using MRC crystallisation plates, of course).


For more details:
http://www2.mrc-lmb.cam.ac.uk/groups/JYL/WWWrobots/robot.html

best,
jan


Re: [ccp4bb] crystallization robot

2008-01-11 Thread Andreas Förster
What Jan says (in brackets) is true and very important.  If you go to 
great lengths finding the best robot, you might as well use the best 
plates, and the MRC plates are the best by far that I've ever used.


http://www.innovadyne.com/products_iplateSD2.html


Andreas


Jan Lšowe wrote:
Since everybody is showing off their kit (and we have been very well 
supported by Innovadyne): we at the LMB in Cambridge are extremely happy 
with our Innovadyne Screenmaker 96+8. It has been doing around 8000 
plates per year for the past three years and it works well between 100 
and 500 nl (using MRC crystallisation plates, of course).


For more details:
http://www2.mrc-lmb.cam.ac.uk/groups/JYL/WWWrobots/robot.html

best,
jan



Re: [ccp4bb] x ray data sets for teaching

2008-01-11 Thread Winter, G (Graeme)
The JCSG (www.jcsg.org) have absolutely buckets of high quality
diffraction data which I imagine would be excellent for this task. These
have the advantage of often being MAD data which will give a pretty
decent map with a relatively straightforward shelx / solve script.

Cheers,

Graeme 

-Original Message-
From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf Of
Jeremiah Wagner
Sent: 11 January 2008 14:58
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] x ray data sets for teaching

Hello Everyone,

I am going to be teaching a class this spring and protein structure and
function.  I would like to have my students see some diffraction data
and integrate images with mosflm. 
Are there any free or available data sets (possibly
lysozyme) out there that can be used?

Thanks,

Jeremiah Wagner

---
Jeremiah Wagner
Visiting Assistant Professor of Biology
Beloit College
700 College Street phone: 608-363-2743
Beloit, WI  53511 FAX:  608-363-2052



---
Jeremiah Wagner
Visiting Assistant Professor of Biology
Beloit College
700 College Street phone: 608-363-2743
Beloit, WI  53511 FAX:  608-363-2052


[ccp4bb] Coot for Fedora Core 8?

2008-01-11 Thread Vellieux

hi,

The subject tells it all. Is there somewhere a version of Coot that is 
suitable for Fedora Core 8?


Thanks in advance,

Fred.


Re: [ccp4bb] x ray data sets for teaching

2008-01-11 Thread harry powell

Hi Jeremiah

We (the Mosflm developers) use a mercury derivative HypF dataset  
collected on a Mar IP - there are things wrong with the crystal and  
the data collection, but it processes nicely (you can identify the  
problems easily), and you can solve the structure from the data; it's  
available at http://www.ccp4.ac.uk/autostruct/testdata/ - look for  
HypF, about half-way down the page.


There are tutorials that go through the data with both the  
traditional X11 GUI and the new TclTk-based iMosflm on the Mosflm  
website.



On 11 Jan 2008, at 14:58, Jeremiah Wagner wrote:


Hello Everyone,

I am going to be teaching a class this spring and protein
structure and function.  I would like to have my students
see some diffraction data and integrate images with mosflm.
Are there any free or available data sets (possibly
lysozyme) out there that can be used?

Thanks,

Jeremiah Wagner

---
Jeremiah Wagner
Visiting Assistant Professor of Biology
Beloit College
700 College Street phone: 608-363-2743
Beloit, WI  53511 FAX:  608-363-2052



---
Jeremiah Wagner
Visiting Assistant Professor of Biology
Beloit College
700 College Street phone: 608-363-2743
Beloit, WI  53511 FAX:  608-363-2052


Harry
--
Dr Harry Powell, MRC Laboratory of Molecular Biology, MRC Centre,  
Hills Road, Cambridge, CB2 2QH







[ccp4bb] x ray data sets for teaching

2008-01-11 Thread Jeremiah Wagner
Hello Everyone,

I am going to be teaching a class this spring and protein
structure and function.  I would like to have my students
see some diffraction data and integrate images with mosflm. 
Are there any free or available data sets (possibly
lysozyme) out there that can be used?

Thanks,

Jeremiah Wagner

---
Jeremiah Wagner
Visiting Assistant Professor of Biology
Beloit College
700 College Street phone: 608-363-2743
Beloit, WI  53511 FAX:  608-363-2052



---
Jeremiah Wagner
Visiting Assistant Professor of Biology
Beloit College
700 College Street phone: 608-363-2743
Beloit, WI  53511 FAX:  608-363-2052


[ccp4bb] pirate and R-free

2008-01-11 Thread Bryan W. Lepore
running pirate 0.4.9 w/ gui 1.4.4.2 ; the documentation suggests that 
R-free can be left unassigned - yet, pirate fails, claiming :


colin-wrk-free  /*/*/[Unassigned]
CCP4MTZfile: import_hkl_data - Missing column, crystal or dataset: 
/*/*/Unassigned


... so i really need R-free?

-bryan


Re: [ccp4bb] crystallisation robot

2008-01-11 Thread Shirley Roberts
I sent this personal reply on wednesday to Madhavi Nalam's original 
question.
In the light of recent comments I'm posting it to the BB to support TTP 
labtech and Mosquito!

Some of the points have been made by others now, excuse the repeats!

We at YSBL have been very happy with our mosquito. We use it to setup 
sitting drops with the MRC Wilden plate, this can be for screening or 
optimisation (not always necessary to go to 24-well format). You can 
also setup hanging drops, this can work better if detergents are 
involved. A new lid has just been released  from TTP that costs £2.50 
and takes 3 drops per well but we havn't tried this yet. You will need 
another robot (or multichannel pipette) for transfering the screen 
solutions.We use the hydra from alpha-helix ltd with flexible needles so 
hard to break.
The phoenix robot does both jobs and seems popular. The Douglas robot 
has been mentioned, the Cartesian is the other main robot in use but I 
don't have any personal experience of it, I've heard it is quite high 
maintenance.

Good luck with your purchase!
Shirley Roberts
begin:vcard
fn:Shirley M.  Roberts
n:Roberts;Shirley M. 
org:York Structural Biology Laboratory
adr:University of York;;Chemistry Department;York;;YO10 5YW;UK
email;internet:[EMAIL PROTECTED]
tel;work:01904 328268
tel;fax:01904 328266
url:http://www.ysbl.york.ac.uk/people/5.htm
version:2.1
end:vcard



Re: [ccp4bb] Sulfate ion on 2-fold axis - Garib?

2008-01-11 Thread Garib Murshudov
Best way of refining SO4 two-fold axis is to put al occupancies equal  
to 0.5 and refine like that.
You may need to use newer version to deal better with atoms in  
special position. Have a look:


www.ysbl.york.ac.uk/YSBLprograms/index.jsp

You can go from this site to latest refmac site.
Any further problems with this refinement please let me know.

Garib

P.S. You can put restraints between symmetry related atoms (you do  
not need them in this case) using keywords. There are keywords to  
deal with them. You

can find them the same site as the latest refmac.


On 11 Jan 2008, at 19:58, Jie Liu wrote:


I've played around for a while, also read the manual
and googled the internet, but just couldn't find a way
to set up the restraints to the symmetry related atoms
in Refmac5. Could anyone please kindly advice me
how to do that?

Thank you!!!

Jie

Eleanor Dodson wrote:


It needs Garib to answer this!
Eleanor

Charlie Bond wrote:

Eleanor Dodson wrote:

It should be more or less equivalent, but better I think to put  
1S at

0.5 occ and 2O at occ = 1

At least in REFMAC the restraints to the symmetry atoms should  
be set up




But if you do that, some of the bond angles will be unrestrained,  
won't

they?: O1-S-O2 will be OK, but O1-S-O1' and O2-S-O2' will not. Or is
refmac cleverer than I think?

Cheers,
Charlie





Re: [ccp4bb] Sulfate ion on 2-fold axis - Garib?

2008-01-11 Thread Jie Liu
I've played around for a while, also read the manual
and googled the internet, but just couldn't find a way
to set up the restraints to the symmetry related atoms
in Refmac5. Could anyone please kindly advice me
how to do that?

Thank you!!!

Jie

Eleanor Dodson wrote:

 It needs Garib to answer this!
 Eleanor

 Charlie Bond wrote:
  Eleanor Dodson wrote:
 
  It should be more or less equivalent, but better I think to put 1S at
  0.5 occ and 2O at occ = 1
 
  At least in REFMAC the restraints to the symmetry atoms should be set up
 
 
  But if you do that, some of the bond angles will be unrestrained, won't
  they?: O1-S-O2 will be OK, but O1-S-O1' and O2-S-O2' will not. Or is
  refmac cleverer than I think?
 
  Cheers,
  Charlie
 


[ccp4bb] Speakers for APC/VD conference

2008-01-11 Thread Bernhard Rupp
Dear All:

Here is an opportunity for junior (and also not so junior)
fellows to speak at an interesting meeting: I had some
oral presenters cancel the last minute for various personal
reasons, and I have a few slots open for oral presentations at:

-
ADVANCES IN PROTEIN CRYSTALLOGRAPHY 
AND VIRTUAL DISCOVERY Conference and Exhibition
23-24 January 2008
Wyndham Hotel, Palm Springs, California, USA
-

http://www.ProtCrystConf.com
http://www.VirtualDiscovery.net

If you have something exciting as far as new techniques - experimentally
as well as in computational crystallography or particularly virtual
drug discovery/screening etc - are concerned, this a nice opportunity 
to present amongst a number of selected invited speakers.  

Please contact Sara Gadberry ([EMAIL PROTECTED]) for 
assistance with arrangements and allowances. Particularly for local
speakers (CA etc) she can provide travel and other perks. Please send
a title and short abstract to me as well.
 
Hope to see you in sunny Palm Springs,

Best regards, BR
-
Bernhard Rupp
001 (925) 209-7429
+43 (676) 571-0536
[EMAIL PROTECTED]
[EMAIL PROTECTED] 
http://www.ruppweb.org/ 
-
The hard part about playing chicken
is to know when to flinch
-


Re: [ccp4bb] crystallisation robot

2008-01-11 Thread Nalam, Madhavi
Thanks to all who replied to my query. 
Madhavi


Re: [ccp4bb] crystallisation robot

2008-01-11 Thread Anastassis Perrakis

Dear all -

Under the BIOXHIT home page,

http://www.bioxhit.org

you can navigate to Section 1 or HTP Crystallization,
or simply follow the link below:

http://icarus.embl-hamburg.de/bioxhit/bioXHITSection1.jsp

It has quite a lot of data on what people use, available facilities,  
and testing of some popular robots.


If any lab/facility wants to contribute data to that resource please  
get in contact with me.


My best regards, Tassos

On 11 Jan 2008, at 19:25, Shirley Roberts wrote:

I sent this personal reply on wednesday to Madhavi Nalam's original  
question.
In the light of recent comments I'm posting it to the BB to support  
TTP labtech and Mosquito!

Some of the points have been made by others now, excuse the repeats!

We at YSBL have been very happy with our mosquito. We use it to  
setup sitting drops with the MRC Wilden plate, this can be for  
screening or optimisation (not always necessary to go to 24-well  
format). You can also setup hanging drops, this can work better if  
detergents are involved. A new lid has just been released  from TTP  
that costs £2.50 and takes 3 drops per well but we havn't tried  
this yet. You will need another robot (or multichannel pipette) for  
transfering the screen solutions.We use the hydra from alpha-helix  
ltd with flexible needles so hard to break.
The phoenix robot does both jobs and seems popular. The Douglas  
robot has been mentioned, the Cartesian is the other main robot in  
use but I don't have any personal experience of it, I've heard it  
is quite high maintenance.

Good luck with your purchase!
Shirley Robertsroberts.vcf


Re: [ccp4bb] Sulfate ion on 2-fold axis - Garib?

2008-01-11 Thread Garib Murshudov

sorry for repeat. Link I gave in the previous mail should be:
www.ysbl.york.ac.uk/YSBLPrograms/index.jsp

Garib


On 11 Jan 2008, at 19:58, Jie Liu wrote:


I've played around for a while, also read the manual
and googled the internet, but just couldn't find a way
to set up the restraints to the symmetry related atoms
in Refmac5. Could anyone please kindly advice me
how to do that?

Thank you!!!

Jie

Eleanor Dodson wrote:


It needs Garib to answer this!
Eleanor

Charlie Bond wrote:

Eleanor Dodson wrote:

It should be more or less equivalent, but better I think to put  
1S at

0.5 occ and 2O at occ = 1

At least in REFMAC the restraints to the symmetry atoms should  
be set up




But if you do that, some of the bond angles will be unrestrained,  
won't

they?: O1-S-O2 will be OK, but O1-S-O1' and O2-S-O2' will not. Or is
refmac cleverer than I think?

Cheers,
Charlie





Re: [ccp4bb] Multiple Signature Motifs in a single protein

2008-01-11 Thread Artem Evdokimov
This depends of course on your definition of signature motifs, taking this
in a broad sense - many proteins that have multiple functional domains
probably fit the bill, so you could search for really huge proteins.

For example:

FAS (human, not bacterial) - 2504 amino acids in a single chain (!)
Eukaryotic type II topoisomerases
GYRA/B
LRP1-6
Membrane-spanning phosphatases
...

Artem

-Original Message-
From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf Of DIC
Sent: Friday, January 11, 2008 4:22 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] Multiple Signature Motifs in a single protein

  Dear sir,

  I'm in something of a fix as I need to compile a
  dataset of proteins to test my work. The
  dataset would need to consist of proteins that
  contain multiple signature motifs. I am having
  difficulty finding any with more than two signature
  motifs. I would be grateful if you can let me know
  of any proteins that have multiple (three or more)
  signature motifs.

  Thank you in advance.

  Yours sincerely,

  Bioinformatics Centre
  Supercomputer Education and Research Centre
  Indian Institute of Science
  Bangalore - 560 012

  E-mail  :   [EMAIL PROTECTED]
  Tel :   080-22932469   Ext:28

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